6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C28H26ClNO5 — CID 67080219

IUPAC6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NC(Cc1ccccc1)C1CC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C28H26ClNO5/c29-23-15-22-21(28(32)33)12-13-34-25(22)16-26(23)35-20-10-8-19(9-11-20)27(31)30-24(18-6-7-18)14-17-4-2-1-3-5-17/h1-5,8-11,15-16,18,21,24H,6-7,12-14H2,(H,30,31)(H,32,33)
InChIKeyJZIHVWGMRMTWKD-UHFFFAOYSA-N
MW491.97 g/mol
LogP5.83
Rot. Bonds8

About 6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67080219) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is 6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID67080219
Molecular FormulaC28H26ClNO5
Molecular Weight491.97 g/mol
Exact Mass491.15
IUPAC Name6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NC(Cc1ccccc1)C1CC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C28H26ClNO5/c29-23-15-22-21(28(32)33)12-13-34-25(22)16-26(23)35-20-10-8-19(9-11-20)27(31)30-24(18-6-7-18)14-17-4-2-1-3-5-17/h1-5,8-11,15-16,18,21,24H,6-7,12-14H2,(H,30,31)(H,32,33)
InChIKeyJZIHVWGMRMTWKD-UHFFFAOYSA-N
XLogP5.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080467
6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080224
sodium 6-chloro-7-[4-[(1-phenoxy-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080419
sodium 6-chloro-7-[4-[[2-phenyl-1-(trifluoromethoxy)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080972
sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67081035
6-chloro-7-[4-(2-naphthalen-2-ylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599432
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
(4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822687
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871
6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287633
ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080842

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67080219) is 6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NC(Cc1ccccc1)C1CC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is JZIHVWGMRMTWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO5/c29-23-15-22-21(28(32)33)12-13-34-25(22)16-26(23)35-20-10-8-19(9-11-20)27(31)30-24(18-6-7-18)14-17-4-2-1-3-5-17/h1-5,8-11,15-16,18,21,24H,6-7,12-14H2,(H,30,31)(H,32,33).
What are the key properties of 6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 491.97 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67080219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).