[6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate

C49H36O4 — CID 140948291

IUPAC[6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc2cc(C3(c4ccc5cc(OC(=O)C(C)C)ccc5c4)c4cc5ccccc5cc4-c4c3ccc3ccccc43)ccc2c1
InChIInChI=1S/C49H36O4/c1-29(2)47(50)52-40-20-15-34-23-38(18-13-36(34)25-40)49(39-19-14-37-26-41(21-16-35(37)24-39)53-48(51)30(3)4)44-22-17-31-9-7-8-12-42(31)46(44)43-27-32-10-5-6-11-33(32)28-45(43)49/h5-28,30H,1H2,2-4H3
InChIKeyDKSVABNVCGAIJF-UHFFFAOYSA-N
MW688.82 g/mol
LogP11.71
Rot. Bonds6

About [6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate

[6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate (PubChem CID 140948291) has the molecular formula C49H36O4 and a molecular weight of 688.82 g/mol. Its IUPAC name is [6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate
PubChem CID140948291
Molecular FormulaC49H36O4
Molecular Weight688.82 g/mol
Exact Mass688.26
IUPAC Name[6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc2cc(C3(c4ccc5cc(OC(=O)C(C)C)ccc5c4)c4cc5ccccc5cc4-c4c3ccc3ccccc43)ccc2c1
InChIInChI=1S/C49H36O4/c1-29(2)47(50)52-40-20-15-34-23-38(18-13-36(34)25-40)49(39-19-14-37-26-41(21-16-35(37)24-39)53-48(51)30(3)4)44-22-17-31-9-7-8-12-42(31)46(44)43-27-32-10-5-6-11-33(32)28-45(43)49/h5-28,30H,1H2,2-4H3
InChIKeyDKSVABNVCGAIJF-UHFFFAOYSA-N
XLogP11.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
CID 126555024
[6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 130474756
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
11,11-bis(6-ethenoxynaphthalen-2-yl)benzo[b]fluorene;7,7-bis(6-ethenoxynaphthalen-2-yl)benzo[c]fluorene;9,9-bis(6-ethenoxynaphthalen-2-yl)fluorene;12,12-bis(6-ethenoxynaphthalen-2-yl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12,12-bis(6-ethenoxynaphthalen-2-yl)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;9,9-bis(4-ethenoxyphenyl)fluorene
CID 157208087
(7-propan-2-ylbenzo[c]fluoren-7-yl) 2-methylprop-2-enoate
CID 59476831
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
2-[[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]naphthalen-2-yl]oxymethyl]thiirane;2-[[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]thiirane;2-[[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]naphthalen-2-yl]oxymethyl]thiirane
CID 161473446
(1-naphthalen-1-ylnaphthalen-2-yl) 2-methylprop-2-enoate
CID 67218834
methanol;1-(4-methoxyphenyl)-1-[4-[6-[11-(6-methylnaphthalen-2-yl)benzo[b]fluoren-11-yl]naphthalen-2-yl]oxyphenyl]ethanol;1-(4-methoxyphenyl)-1-[4-[6-[7-(6-methylnaphthalen-2-yl)benzo[c]fluoren-7-yl]naphthalen-2-yl]oxyphenyl]ethanol;1-(4-methoxyphenyl)-1-[4-[6-[9-(6-methylnaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxyphenyl]ethanol;1-(4-methoxyphenyl)-1-[4-[6-[12-(6-methylnaphthalen-2-yl)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]naphthalen-2-yl]oxyphenyl]ethanol;1-(4-methoxyphenyl)-1-[4-[6-[12-(6-methylnaphthalen-2-yl)-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxyphenyl]ethanol
CID 158262446
[4-[3-methoxy-7-(4-methoxyphenyl)-10-methylbenzo[c]fluoren-7-yl]phenyl] acetate
CID 161150622

Frequently Asked Questions

What is the IUPAC name of [6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate?
The IUPAC name of [6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate (CID 140948291) is [6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate.
What is the SMILES notation for [6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate?
The canonical SMILES for [6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate is C=C(C)C(=O)Oc1ccc2cc(C3(c4ccc5cc(OC(=O)C(C)C)ccc5c4)c4cc5ccccc5cc4-c4c3ccc3ccccc43)ccc2c1.
What is the InChIKey of [6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate?
The InChIKey is DKSVABNVCGAIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36O4/c1-29(2)47(50)52-40-20-15-34-23-38(18-13-36(34)25-40)49(39-19-14-37-26-41(21-16-35(37)24-39)53-48(51)30(3)4)44-22-17-31-9-7-8-12-42(31)46(44)43-27-32-10-5-6-11-33(32)28-45(43)49/h5-28,30H,1H2,2-4H3.
What are the key properties of [6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate?
[6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate has a molecular weight of 688.82 g/mol, XLogP of 11.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate is sourced from PubChem (CID 140948291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).