2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid

C27H23ClN2O6 — CID 154222158

IUPAC2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1cc(CCNC(=O)c2ccc(OC3CC(C(=O)O)c4cc(C#N)ccc4O3)cc2)ccc1Cl
InChIInChI=1S/C27H23ClN2O6/c1-34-24-13-16(2-8-22(24)28)10-11-30-26(31)18-4-6-19(7-5-18)35-25-14-21(27(32)33)20-12-17(15-29)3-9-23(20)36-25/h2-9,12-13,21,25H,10-11,14H2,1H3,(H,30,31)(H,32,33)
InChIKeyBVAFYKLBIXVZIM-UHFFFAOYSA-N
MW506.94 g/mol
LogP4.55
Rot. Bonds8

About 2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid

2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 154222158) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID154222158
Molecular FormulaC27H23ClN2O6
Molecular Weight506.94 g/mol
Exact Mass506.12
IUPAC Name2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1cc(CCNC(=O)c2ccc(OC3CC(C(=O)O)c4cc(C#N)ccc4O3)cc2)ccc1Cl
InChIInChI=1S/C27H23ClN2O6/c1-34-24-13-16(2-8-22(24)28)10-11-30-26(31)18-4-6-19(7-5-18)35-25-14-21(27(32)33)20-12-17(15-29)3-9-23(20)36-25/h2-9,12-13,21,25H,10-11,14H2,1H3,(H,30,31)(H,32,33)
InChIKeyBVAFYKLBIXVZIM-UHFFFAOYSA-N
XLogP4.55
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid with MolForge

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Related Compounds

2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 154335021
2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 154486107
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide
CID 110787591
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 126710136
6-chloro-7-[4-(2-naphthalen-2-ylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599432
6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 154378183
methyl 2-[4-[2-[(4-cyanobenzoyl)amino]ethyl]phenoxy]acetate
CID 10315069
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
3-cyano-N-[2-(4-methoxy-3-methylphenyl)ethyl]benzamide
CID 110787410
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(phenoxymethyl)benzamide
CID 26733446

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 154222158) is 2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid is COc1cc(CCNC(=O)c2ccc(OC3CC(C(=O)O)c4cc(C#N)ccc4O3)cc2)ccc1Cl.
What is the InChIKey of 2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is BVAFYKLBIXVZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-34-24-13-16(2-8-22(24)28)10-11-30-26(31)18-4-6-19(7-5-18)35-25-14-21(27(32)33)20-12-17(15-29)3-9-23(20)36-25/h2-9,12-13,21,25H,10-11,14H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid?
2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 506.94 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 154222158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).