ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate

C20H20O3 — CID 170387969

IUPACethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cccc(OC)c2)C(c2c#cccc2)[C@@H]1C
InChIInChI=1S/C20H20O3/c1-4-23-19(21)20(16-11-8-12-17(13-16)22-3)14(2)18(20)15-9-6-5-7-10-15/h5-6,8-9,11-14,18H,4H2,1-3H3/t14-,18?,20?/m0/s1
InChIKeyBFDLOYFFQYSLLC-KLOIUYPJSA-N
MW308.38 g/mol
LogP3.53
Rot. Bonds5

About ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate

ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate (PubChem CID 170387969) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate
PubChem CID170387969
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Nameethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cccc(OC)c2)C(c2c#cccc2)[C@@H]1C
InChIInChI=1S/C20H20O3/c1-4-23-19(21)20(16-11-8-12-17(13-16)22-3)14(2)18(20)15-9-6-5-7-10-15/h5-6,8-9,11-14,18H,4H2,1-3H3/t14-,18?,20?/m0/s1
InChIKeyBFDLOYFFQYSLLC-KLOIUYPJSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate (CID 170387969) is ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate is CCOC(=O)C1(c2cccc(OC)c2)C(c2c#cccc2)[C@@H]1C.
What is the InChIKey of ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate?
The InChIKey is BFDLOYFFQYSLLC-KLOIUYPJSA-N. The full InChI is InChI=1S/C20H20O3/c1-4-23-19(21)20(16-11-8-12-17(13-16)22-3)14(2)18(20)15-9-6-5-7-10-15/h5-6,8-9,11-14,18H,4H2,1-3H3/t14-,18?,20?/m0/s1.
What are the key properties of ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate?
ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-cyclohexa-1,3-dien-5-yn-1-yl-1-(3-methoxyphenyl)-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 170387969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).