6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C30H21Cl2FO5 — CID 58244336

IUPAC6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(Cc1ccc(F)c(-c2ccc(Cl)cc2)c1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C30H21Cl2FO5/c31-20-6-2-18(3-7-20)23-13-17(1-10-26(23)33)14-27(34)19-4-8-21(9-5-19)38-29-16-28-24(15-25(29)32)22(30(35)36)11-12-37-28/h1-10,13,15-16,22H,11-12,14H2,(H,35,36)
InChIKeyJSFRXUVRASRZOV-UHFFFAOYSA-N
MW551.40 g/mol
LogP7.97
Rot. Bonds7

About 6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 58244336) has the molecular formula C30H21Cl2FO5 and a molecular weight of 551.40 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID58244336
Molecular FormulaC30H21Cl2FO5
Molecular Weight551.40 g/mol
Exact Mass550.08
IUPAC Name6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(Cc1ccc(F)c(-c2ccc(Cl)cc2)c1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C30H21Cl2FO5/c31-20-6-2-18(3-7-20)23-13-17(1-10-26(23)33)14-27(34)19-4-8-21(9-5-19)38-29-16-28-24(15-25(29)32)22(30(35)36)11-12-37-28/h1-10,13,15-16,22H,11-12,14H2,(H,35,36)
InChIKeyJSFRXUVRASRZOV-UHFFFAOYSA-N
XLogP7.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.40
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87261003
6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 149127210
6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287015
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-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 159340474
6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244679
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-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
sodium 6-chloro-7-[4-[4-[4-chloro-2-(4-chlorophenoxy)phenyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244605

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 58244336) is 6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(Cc1ccc(F)c(-c2ccc(Cl)cc2)c1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is JSFRXUVRASRZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2FO5/c31-20-6-2-18(3-7-20)23-13-17(1-10-26(23)33)14-27(34)19-4-8-21(9-5-19)38-29-16-28-24(15-25(29)32)22(30(35)36)11-12-37-28/h1-10,13,15-16,22H,11-12,14H2,(H,35,36).
What are the key properties of 6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 551.40 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 58244336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).