2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

C27H24ClFN2O4 — CID 71061458

IUPAC2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)c(F)c3)ccc2C1=O
InChIInChI=1S/C27H24ClFN2O4/c1-2-27(15-24(32)33)12-11-18-13-16(3-9-21(18)25(27)34)17-4-10-23(22(29)14-17)31-26(35)30-20-7-5-19(28)6-8-20/h3-10,13-14H,2,11-12,15H2,1H3,(H,32,33)(H2,30,31,35)
InChIKeyAEARCQQPFRJMST-UHFFFAOYSA-N
MW494.95 g/mol
LogP6.79
Rot. Bonds6

About 2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71061458) has the molecular formula C27H24ClFN2O4 and a molecular weight of 494.95 g/mol. Its IUPAC name is 2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71061458
Molecular FormulaC27H24ClFN2O4
Molecular Weight494.95 g/mol
Exact Mass494.14
IUPAC Name2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)c(F)c3)ccc2C1=O
InChIInChI=1S/C27H24ClFN2O4/c1-2-27(15-24(32)33)12-11-18-13-16(3-9-21(18)25(27)34)17-4-10-23(22(29)14-17)31-26(35)30-20-7-5-19(28)6-8-20/h3-10,13-14H,2,11-12,15H2,1H3,(H,32,33)(H2,30,31,35)
InChIKeyAEARCQQPFRJMST-UHFFFAOYSA-N
XLogP6.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.95
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061696
2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061701
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
ethyl 2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 118477288
2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 118477303
carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane
CID 159845062
ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71063109
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080522
2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061704
ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
CID 71063101
2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080495
2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061772

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71061458) is 2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)c(F)c3)ccc2C1=O.
What is the InChIKey of 2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is AEARCQQPFRJMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O4/c1-2-27(15-24(32)33)12-11-18-13-16(3-9-21(18)25(27)34)17-4-10-23(22(29)14-17)31-26(35)30-20-7-5-19(28)6-8-20/h3-10,13-14H,2,11-12,15H2,1H3,(H,32,33)(H2,30,31,35).
What are the key properties of 2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 494.95 g/mol, XLogP of 6.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71061458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).