3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid

C25H40ClNO3 — CID 54376544

IUPAC3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid
SMILESCCCCCCCCCCCCCCC(C)Nc1ccc(C(=O)CC(=O)O)c(Cl)c1
InChIInChI=1S/C25H40ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2)27-21-16-17-22(23(26)18-21)24(28)19-25(29)30/h16-18,20,27H,3-15,19H2,1-2H3,(H,29,30)
InChIKeyUWXARXMJDBXSHF-UHFFFAOYSA-N
MW438.05 g/mol
LogP7.89
Rot. Bonds18

About 3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid

3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid (PubChem CID 54376544) has the molecular formula C25H40ClNO3 and a molecular weight of 438.05 g/mol. Its IUPAC name is 3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid
PubChem CID54376544
Molecular FormulaC25H40ClNO3
Molecular Weight438.05 g/mol
Exact Mass437.27
IUPAC Name3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid
SMILESCCCCCCCCCCCCCCC(C)Nc1ccc(C(=O)CC(=O)O)c(Cl)c1
InChIInChI=1S/C25H40ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2)27-21-16-17-22(23(26)18-21)24(28)19-25(29)30/h16-18,20,27H,3-15,19H2,1-2H3,(H,29,30)
InChIKeyUWXARXMJDBXSHF-UHFFFAOYSA-N
XLogP7.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.05
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-4-(nonan-2-ylamino)phenyl]acetamide
CID 43690203
2-chloro-5-(heptan-2-ylamino)benzamide
CID 43713383
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551
3-chloro-4-fluoro-N-octan-2-ylaniline
CID 43130117
3-chloro-4-methoxy-N-nonan-2-ylaniline
CID 43129722
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
4-chloro-N,N-dimethyl-2-(octan-2-ylamino)benzamide
CID 43737653
N-[2-fluoro-5-(nonan-2-ylamino)phenyl]acetamide
CID 60927482
N-[2-methyl-4-(nonan-2-ylamino)phenyl]acetamide
CID 43672857
4-(butan-2-ylamino)-2-chlorobenzamide
CID 43736488
3,5-dichloro-N-nonan-2-ylaniline
CID 55199203
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid (CID 54376544) is 3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid is CCCCCCCCCCCCCCC(C)Nc1ccc(C(=O)CC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid?
The InChIKey is UWXARXMJDBXSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2)27-21-16-17-22(23(26)18-21)24(28)19-25(29)30/h16-18,20,27H,3-15,19H2,1-2H3,(H,29,30).
What are the key properties of 3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid?
3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid has a molecular weight of 438.05 g/mol, XLogP of 7.89, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 54376544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).