7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid

C31H26FNO5 — CID 126710090

IUPAC7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1ccc(-c2cc(NC(=O)c3ccc(Oc4cc5c(cc4C)C(C(=O)O)CCO5)cc3)ccc2F)cc1
InChIInChI=1S/C31H26FNO5/c1-18-3-5-20(6-4-18)25-16-22(9-12-27(25)32)33-30(34)21-7-10-23(11-8-21)38-28-17-29-26(15-19(28)2)24(31(35)36)13-14-37-29/h3-12,15-17,24H,13-14H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyLNDVSEPSIDEVPI-UHFFFAOYSA-N
MW511.55 g/mol
LogP7.10
Rot. Bonds6

About 7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid

7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 126710090) has the molecular formula C31H26FNO5 and a molecular weight of 511.55 g/mol. Its IUPAC name is 7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID126710090
Molecular FormulaC31H26FNO5
Molecular Weight511.55 g/mol
Exact Mass511.18
IUPAC Name7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1ccc(-c2cc(NC(=O)c3ccc(Oc4cc5c(cc4C)C(C(=O)O)CCO5)cc3)ccc2F)cc1
InChIInChI=1S/C31H26FNO5/c1-18-3-5-20(6-4-18)25-16-22(9-12-27(25)32)33-30(34)21-7-10-23(11-8-21)38-28-17-29-26(15-19(28)2)24(31(35)36)13-14-37-29/h3-12,15-17,24H,13-14H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyLNDVSEPSIDEVPI-UHFFFAOYSA-N
XLogP7.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid with MolForge

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Related Compounds

methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080537
6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287015
6-cyano-7-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080352
6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244336
7-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 89050675
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride
CID 44599584
6-cyano-7-[4-[[6-(fluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 90291322
7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 46701500
6-chloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287361
6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67288943
6-chloro-7-[4-[[5-(2-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67288346

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 126710090) is 7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid is Cc1ccc(-c2cc(NC(=O)c3ccc(Oc4cc5c(cc4C)C(C(=O)O)CCO5)cc3)ccc2F)cc1.
What is the InChIKey of 7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is LNDVSEPSIDEVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FNO5/c1-18-3-5-20(6-4-18)25-16-22(9-12-27(25)32)33-30(34)21-7-10-23(11-8-21)38-28-17-29-26(15-19(28)2)24(31(35)36)13-14-37-29/h3-12,15-17,24H,13-14H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid?
7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 511.55 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 126710090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).