6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C29H27ClO5 — CID 58244679

IUPAC6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(CCCc1ccccc1C1CC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C29H27ClO5/c30-25-16-24-23(29(32)33)14-15-34-27(24)17-28(25)35-21-12-10-20(11-13-21)26(31)7-3-5-18-4-1-2-6-22(18)19-8-9-19/h1-2,4,6,10-13,16-17,19,23H,3,5,7-9,14-15H2,(H,32,33)
InChIKeyKOEMJAKITBQBCK-UHFFFAOYSA-N
MW490.98 g/mol
LogP7.17
Rot. Bonds9

About 6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 58244679) has the molecular formula C29H27ClO5 and a molecular weight of 490.98 g/mol. Its IUPAC name is 6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID58244679
Molecular FormulaC29H27ClO5
Molecular Weight490.98 g/mol
Exact Mass490.15
IUPAC Name6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(CCCc1ccccc1C1CC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C29H27ClO5/c30-25-16-24-23(29(32)33)14-15-34-27(24)17-28(25)35-21-12-10-20(11-13-21)26(31)7-3-5-18-4-1-2-6-22(18)19-8-9-19/h1-2,4,6,10-13,16-17,19,23H,3,5,7-9,14-15H2,(H,32,33)
InChIKeyKOEMJAKITBQBCK-UHFFFAOYSA-N
XLogP7.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.98
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-7-[4-[4-(4-chloro-2-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244609
6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244404
6-chloro-7-[4-[6-(2,4-dichlorophenyl)hexanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244465
6-chloro-7-[4-[4-(4-chloro-2-ethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244534
6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244450
6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244402
sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244461
(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822690
(4R)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822689
sodium 6-chloro-7-[4-[4-[4-chloro-2-(4-chlorophenoxy)phenyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244605
sodium 6-chloro-7-[4-[4-(2,6-dichlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244442
6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244434

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 58244679) is 6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(CCCc1ccccc1C1CC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is KOEMJAKITBQBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClO5/c30-25-16-24-23(29(32)33)14-15-34-27(24)17-28(25)35-21-12-10-20(11-13-21)26(31)7-3-5-18-4-1-2-6-22(18)19-8-9-19/h1-2,4,6,10-13,16-17,19,23H,3,5,7-9,14-15H2,(H,32,33).
What are the key properties of 6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 490.98 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 58244679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).