[2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate

C33H25ClO2S — CID 155793020

IUPAC[2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1C(Cl)CCCc1cc2ccccc2c2c1sc1ccc3ccccc3c12
InChIInChI=1S/C33H25ClO2S/c1-2-30(35)36-28-17-8-7-15-26(28)27(34)16-9-12-23-20-22-11-4-6-14-25(22)32-31-24-13-5-3-10-21(24)18-19-29(31)37-33(23)32/h2-8,10-11,13-15,17-20,27H,1,9,12,16H2
InChIKeyLTCQYQCGEUMGME-UHFFFAOYSA-N
MW521.08 g/mol
LogP9.76
Rot. Bonds7

About [2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate

[2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate (PubChem CID 155793020) has the molecular formula C33H25ClO2S and a molecular weight of 521.08 g/mol. Its IUPAC name is [2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate
PubChem CID155793020
Molecular FormulaC33H25ClO2S
Molecular Weight521.08 g/mol
Exact Mass520.13
IUPAC Name[2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1C(Cl)CCCc1cc2ccccc2c2c1sc1ccc3ccccc3c12
InChIInChI=1S/C33H25ClO2S/c1-2-30(35)36-28-17-8-7-15-26(28)27(34)16-9-12-23-20-22-11-4-6-14-25(22)32-31-24-13-5-3-10-21(24)18-19-29(31)37-33(23)32/h2-8,10-11,13-15,17-20,27H,1,9,12,16H2
InChIKeyLTCQYQCGEUMGME-UHFFFAOYSA-N
XLogP9.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate with MolForge

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Related Compounds

[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate
CID 161093750
[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate
CID 160794283
naphthalen-1-yl prop-2-enoate
CID 10192638
[7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate
CID 164944909
(2-hexadecylphenyl) prop-2-enoate
CID 141143244
[5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate
CID 164944898
[3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate
CID 167702529
2-prop-2-enoyloxynaphthalene-1-sulfonic acid
CID 19032205
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
[4-hydroxy-2-(2-naphthalen-1-yloxyethyl)phenyl] prop-2-enoate
CID 91135310
(2-ethoxy-3-nonylphenyl) prop-2-enoate
CID 18622959
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801

Frequently Asked Questions

What is the IUPAC name of [2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate (CID 155793020) is [2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1C(Cl)CCCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.
What is the InChIKey of [2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate?
The InChIKey is LTCQYQCGEUMGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClO2S/c1-2-30(35)36-28-17-8-7-15-26(28)27(34)16-9-12-23-20-22-11-4-6-14-25(22)32-31-24-13-5-3-10-21(24)18-19-29(31)37-33(23)32/h2-8,10-11,13-15,17-20,27H,1,9,12,16H2.
What are the key properties of [2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate?
[2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate has a molecular weight of 521.08 g/mol, XLogP of 9.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate is sourced from PubChem (CID 155793020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).