2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid

C24H29NO5 — CID 54051113

IUPAC2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid
SMILESCCCCCCC(C(=O)OCC)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H29NO5/c1-3-5-6-7-10-19(24(29)30-4-2)17-13-15-18(16-14-17)25-22(26)20-11-8-9-12-21(20)23(27)28/h8-9,11-16,19H,3-7,10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyLSXPZJFIPJOVKG-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.25
Rot. Bonds11

About 2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid

2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid (PubChem CID 54051113) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid
PubChem CID54051113
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid
SMILESCCCCCCC(C(=O)OCC)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H29NO5/c1-3-5-6-7-10-19(24(29)30-4-2)17-13-15-18(16-14-17)25-22(26)20-11-8-9-12-21(20)23(27)28/h8-9,11-16,19H,3-7,10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyLSXPZJFIPJOVKG-UHFFFAOYSA-N
XLogP5.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
butyl 2-phenyltetradecanoate
CID 70564720
methyl 2-phenylheptanoate
CID 143443478
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
2-[[4-(butylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17195127
heptyl 2-phenylhexanoate
CID 67351180
propan-2-yl 2-phenylheptanoate
CID 11075819
decane;phthalic acid
CID 158763790
N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide
CID 139738647
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
benzyl 2-phenylheptanoate
CID 175026183
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid (CID 54051113) is 2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid is CCCCCCC(C(=O)OCC)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid?
The InChIKey is LSXPZJFIPJOVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-3-5-6-7-10-19(24(29)30-4-2)17-13-15-18(16-14-17)25-22(26)20-11-8-9-12-21(20)23(27)28/h8-9,11-16,19H,3-7,10H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid?
2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid has a molecular weight of 411.50 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 54051113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).