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

C27H25FN2O4 — CID 71061693

IUPAC2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)ccc2C1=O
InChIInChI=1S/C27H25FN2O4/c1-2-27(16-24(31)32)13-12-19-14-18(8-11-23(19)25(27)33)17-6-9-21(10-7-17)29-26(34)30-22-5-3-4-20(28)15-22/h3-11,14-15H,2,12-13,16H2,1H3,(H,31,32)(H2,29,30,34)
InChIKeyDQTZGGJCOYRXBM-UHFFFAOYSA-N
MW460.51 g/mol
LogP6.14
Rot. Bonds6

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

2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71061693) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71061693
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Name2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)ccc2C1=O
InChIInChI=1S/C27H25FN2O4/c1-2-27(16-24(31)32)13-12-19-14-18(8-11-23(19)25(27)33)17-6-9-21(10-7-17)29-26(34)30-22-5-3-4-20(28)15-22/h3-11,14-15H,2,12-13,16H2,1H3,(H,31,32)(H2,29,30,34)
InChIKeyDQTZGGJCOYRXBM-UHFFFAOYSA-N
XLogP6.14
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71061693) is 2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)ccc2C1=O.
What is the InChIKey of 2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is DQTZGGJCOYRXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-2-27(16-24(31)32)13-12-19-14-18(8-11-23(19)25(27)33)17-6-9-21(10-7-17)29-26(34)30-22-5-3-4-20(28)15-22/h3-11,14-15H,2,12-13,16H2,1H3,(H,31,32)(H2,29,30,34).
What are the key properties of 2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 460.51 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71061693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).