2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene

C36H28O3 — CID 156628526

IUPAC2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
SMILESC#CCOc1ccc2c3c(ccc2c1)Oc1ccc2cc(OCC#C)ccc2c1C3c1ccc(CCC)cc1
InChIInChI=1S/C36H28O3/c1-4-7-24-8-10-25(11-9-24)34-35-30-16-14-28(37-20-5-2)22-26(30)12-18-32(35)39-33-19-13-27-23-29(38-21-6-3)15-17-31(27)36(33)34/h2-3,8-19,22-23,34H,4,7,20-21H2,1H3
InChIKeyWQWIQISDRZBHIK-UHFFFAOYSA-N
MW508.62 g/mol
LogP8.26
Rot. Bonds7

About 2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene

2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene (PubChem CID 156628526) has the molecular formula C36H28O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene.

Molecular Properties

Compound Name2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
PubChem CID156628526
Molecular FormulaC36H28O3
Molecular Weight508.62 g/mol
Exact Mass508.20
IUPAC Name2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
SMILESC#CCOc1ccc2c3c(ccc2c1)Oc1ccc2cc(OCC#C)ccc2c1C3c1ccc(CCC)cc1
InChIInChI=1S/C36H28O3/c1-4-7-24-8-10-25(11-9-24)34-35-30-16-14-28(37-20-5-2)22-26(30)12-18-32(35)39-33-19-13-27-23-29(38-21-6-3)15-17-31(27)36(33)34/h2-3,8-19,22-23,34H,4,7,20-21H2,1H3
InChIKeyWQWIQISDRZBHIK-UHFFFAOYSA-N
XLogP8.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene with MolForge

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Related Compounds

2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate
CID 156544923
ethane;2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
CID 165028803
1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]
CID 164808728
1-but-3-ynoxy-4-propylbenzene
CID 63654834
2-(4-methoxyphenyl)-6-(naphthalen-2-yloxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 4244846
12-(2,4-dimethoxyphenyl)-9-methoxy-12H-benzo[a]xanthene
CID 45258152
N-propyl-6-prop-2-ynoxy-2,3-dihydro-1-benzofuran-3-amine
CID 63096581
N-methyl-1-(4-prop-2-ynoxyphenyl)methanamine
CID 60809338
(2S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 41000129
3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane
CID 25256858
1-ethoxy-4-prop-2-ynoxybenzene
CID 20701293

Frequently Asked Questions

What is the IUPAC name of 2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
The IUPAC name of 2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene (CID 156628526) is 2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene.
What is the SMILES notation for 2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
The canonical SMILES for 2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene is C#CCOc1ccc2c3c(ccc2c1)Oc1ccc2cc(OCC#C)ccc2c1C3c1ccc(CCC)cc1.
What is the InChIKey of 2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
The InChIKey is WQWIQISDRZBHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O3/c1-4-7-24-8-10-25(11-9-24)34-35-30-16-14-28(37-20-5-2)22-26(30)12-18-32(35)39-33-19-13-27-23-29(38-21-6-3)15-17-31(27)36(33)34/h2-3,8-19,22-23,34H,4,7,20-21H2,1H3.
What are the key properties of 2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene has a molecular weight of 508.62 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene is sourced from PubChem (CID 156628526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).