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

C28H25Cl2NO5 — CID 134822690

IUPAC(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1ccc(Cl)cc1C1CC1)c1ccc(Oc2cc3c(cc2Cl)[C@@H](C(=O)O)CCO3)cc1
InChIInChI=1S/C28H25Cl2NO5/c29-19-6-3-17(22(13-19)16-1-2-16)9-11-31-27(32)18-4-7-20(8-5-18)36-26-15-25-23(14-24(26)30)21(28(33)34)10-12-35-25/h3-8,13-16,21H,1-2,9-12H2,(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyWVBFSIJPTQWCHJ-NRFANRHFSA-N
MW526.42 g/mol
LogP6.59
Rot. Bonds8

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

(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 134822690) has the molecular formula C28H25Cl2NO5 and a molecular weight of 526.42 g/mol. Its IUPAC name is (4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID134822690
Molecular FormulaC28H25Cl2NO5
Molecular Weight526.42 g/mol
Exact Mass525.11
IUPAC Name(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1ccc(Cl)cc1C1CC1)c1ccc(Oc2cc3c(cc2Cl)[C@@H](C(=O)O)CCO3)cc1
InChIInChI=1S/C28H25Cl2NO5/c29-19-6-3-17(22(13-19)16-1-2-16)9-11-31-27(32)18-4-7-20(8-5-18)36-26-15-25-23(14-24(26)30)21(28(33)34)10-12-35-25/h3-8,13-16,21H,1-2,9-12H2,(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyWVBFSIJPTQWCHJ-NRFANRHFSA-N
XLogP6.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822689
6-chloro-7-[4-[2-(4-chloro-2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080392
6-chloro-7-[4-[2-[4-chloro-2-(2-cyclopropylethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143918941
CID 89121448
CID 89121448
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
6-chloro-7-[4-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287176
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44601356
6-chloro-7-[4-(2-naphthalen-2-ylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599432
7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide
CID 163641488
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871
6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080313

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of (4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 134822690) is (4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for (4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for (4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCCc1ccc(Cl)cc1C1CC1)c1ccc(Oc2cc3c(cc2Cl)[C@@H](C(=O)O)CCO3)cc1.
What is the InChIKey of (4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is WVBFSIJPTQWCHJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25Cl2NO5/c29-19-6-3-17(22(13-19)16-1-2-16)9-11-31-27(32)18-4-7-20(8-5-18)36-26-15-25-23(14-24(26)30)21(28(33)34)10-12-35-25/h3-8,13-16,21H,1-2,9-12H2,(H,31,32)(H,33,34)/t21-/m0/s1.
What are the key properties of (4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 526.42 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 134822690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).