(3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid

C33H36O4 — CID 90372602

IUPAC(3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc2c(c1)CCC(c1ccc(OCCCC)c(-c3c(C)cccc3C)c1)O2
InChIInChI=1S/C33H36O4/c1-5-7-18-36-31-17-14-27(20-28(31)33-22(3)10-8-11-23(33)4)30-16-13-26-19-25(12-15-29(26)37-30)24(9-6-2)21-32(34)35/h8,10-12,14-15,17,19-20,24,30H,5,7,13,16,18,21H2,1-4H3,(H,34,35)/t24-,30?/m0/s1
InChIKeyAKDMOILZVCPDCO-YJJLJQPASA-N
MW496.65 g/mol
LogP7.80
Rot. Bonds9

About (3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid

(3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid (PubChem CID 90372602) has the molecular formula C33H36O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is (3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid
PubChem CID90372602
Molecular FormulaC33H36O4
Molecular Weight496.65 g/mol
Exact Mass496.26
IUPAC Name(3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc2c(c1)CCC(c1ccc(OCCCC)c(-c3c(C)cccc3C)c1)O2
InChIInChI=1S/C33H36O4/c1-5-7-18-36-31-17-14-27(20-28(31)33-22(3)10-8-11-23(33)4)30-16-13-26-19-25(12-15-29(26)37-30)24(9-6-2)21-32(34)35/h8,10-12,14-15,17,19-20,24,30H,5,7,13,16,18,21H2,1-4H3,(H,34,35)/t24-,30?/m0/s1
InChIKeyAKDMOILZVCPDCO-YJJLJQPASA-N
XLogP7.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 57.80
H-Bond Donors ≤ 51
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 (3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid (CID 90372602) is (3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc2c(c1)CCC(c1ccc(OCCCC)c(-c3c(C)cccc3C)c1)O2.
What is the InChIKey of (3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid?
The InChIKey is AKDMOILZVCPDCO-YJJLJQPASA-N. The full InChI is InChI=1S/C33H36O4/c1-5-7-18-36-31-17-14-27(20-28(31)33-22(3)10-8-11-23(33)4)30-16-13-26-19-25(12-15-29(26)37-30)24(9-6-2)21-32(34)35/h8,10-12,14-15,17,19-20,24,30H,5,7,13,16,18,21H2,1-4H3,(H,34,35)/t24-,30?/m0/s1.
What are the key properties of (3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid?
(3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid has a molecular weight of 496.65 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-butoxy-3-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid is sourced from PubChem (CID 90372602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).