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

C28H28N2O5 — CID 71061220

IUPAC2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(OC)c4)cc3)ccc2C1=O
InChIInChI=1S/C28H28N2O5/c1-3-28(17-25(31)32)14-13-20-15-19(9-12-24(20)26(28)33)18-7-10-21(11-8-18)29-27(34)30-22-5-4-6-23(16-22)35-2/h4-12,15-16H,3,13-14,17H2,1-2H3,(H,31,32)(H2,29,30,34)
InChIKeyNPFLKHRJXKFKGP-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.01
Rot. Bonds7

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

2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71061220) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71061220
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(OC)c4)cc3)ccc2C1=O
InChIInChI=1S/C28H28N2O5/c1-3-28(17-25(31)32)14-13-20-15-19(9-12-24(20)26(28)33)18-7-10-21(11-8-18)29-27(34)30-22-5-4-6-23(16-22)35-2/h4-12,15-16H,3,13-14,17H2,1-2H3,(H,31,32)(H2,29,30,34)
InChIKeyNPFLKHRJXKFKGP-UHFFFAOYSA-N
XLogP6.01
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71061220) is 2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(OC)c4)cc3)ccc2C1=O.
What is the InChIKey of 2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is NPFLKHRJXKFKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-3-28(17-25(31)32)14-13-20-15-19(9-12-24(20)26(28)33)18-7-10-21(11-8-18)29-27(34)30-22-5-4-6-23(16-22)35-2/h4-12,15-16H,3,13-14,17H2,1-2H3,(H,31,32)(H2,29,30,34).
What are the key properties of 2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 472.54 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71061220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).