ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate

C31H40O2S — CID 21272778

IUPACethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate
SMILESCCCCCc1cc2c(cc1C#Cc1ccc(C(CCC)C(=O)OCC)cc1)C(C)(C)CCS2
InChIInChI=1S/C31H40O2S/c1-6-9-10-12-25-22-29-28(31(4,5)19-20-34-29)21-26(25)18-15-23-13-16-24(17-14-23)27(11-7-2)30(32)33-8-3/h13-14,16-17,21-22,27H,6-12,19-20H2,1-5H3
InChIKeyZJOSBMNLWLTGNN-UHFFFAOYSA-N
MW476.73 g/mol
LogP8.04
Rot. Bonds9

About ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate

ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate (PubChem CID 21272778) has the molecular formula C31H40O2S and a molecular weight of 476.73 g/mol. Its IUPAC name is ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate
PubChem CID21272778
Molecular FormulaC31H40O2S
Molecular Weight476.73 g/mol
Exact Mass476.27
IUPAC Nameethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate
SMILESCCCCCc1cc2c(cc1C#Cc1ccc(C(CCC)C(=O)OCC)cc1)C(C)(C)CCS2
InChIInChI=1S/C31H40O2S/c1-6-9-10-12-25-22-29-28(31(4,5)19-20-34-29)21-26(25)18-15-23-13-16-24(17-14-23)27(11-7-2)30(32)33-8-3/h13-14,16-17,21-22,27H,6-12,19-20H2,1-5H3
InChIKeyZJOSBMNLWLTGNN-UHFFFAOYSA-N
XLogP8.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate?
The IUPAC name of ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate (CID 21272778) is ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate.
What is the SMILES notation for ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate?
The canonical SMILES for ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate is CCCCCc1cc2c(cc1C#Cc1ccc(C(CCC)C(=O)OCC)cc1)C(C)(C)CCS2.
What is the InChIKey of ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate?
The InChIKey is ZJOSBMNLWLTGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O2S/c1-6-9-10-12-25-22-29-28(31(4,5)19-20-34-29)21-26(25)18-15-23-13-16-24(17-14-23)27(11-7-2)30(32)33-8-3/h13-14,16-17,21-22,27H,6-12,19-20H2,1-5H3.
What are the key properties of ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate?
ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate has a molecular weight of 476.73 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate is sourced from PubChem (CID 21272778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).