3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid

C15H20ClNO5 — CID 19000977

IUPAC3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1O)OCCCCCCCCl
InChIInChI=1S/C15H20ClNO5/c16-9-4-2-1-3-5-10-22-15(21)17-12-8-6-7-11(13(12)18)14(19)20/h6-8,18H,1-5,9-10H2,(H,17,21)(H,19,20)
InChIKeyYROUNBRCUQAQCL-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.83
Rot. Bonds9

About 3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid

3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid (PubChem CID 19000977) has the molecular formula C15H20ClNO5 and a molecular weight of 329.78 g/mol. Its IUPAC name is 3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid
PubChem CID19000977
Molecular FormulaC15H20ClNO5
Molecular Weight329.78 g/mol
Exact Mass329.10
IUPAC Name3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1O)OCCCCCCCCl
InChIInChI=1S/C15H20ClNO5/c16-9-4-2-1-3-5-10-22-15(21)17-12-8-6-7-11(13(12)18)14(19)20/h6-8,18H,1-5,9-10H2,(H,17,21)(H,19,20)
InChIKeyYROUNBRCUQAQCL-UHFFFAOYSA-N
XLogP3.83
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845
hexyl N-(3-chloro-2-hydroxyphenyl)carbamate
CID 69009032
5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate
CID 103970739
2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid
CID 19000800
methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
CID 108745812
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
2-hydroxy-3-(prop-2-ynoylamino)benzoic acid
CID 104832869
2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987
3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 160717436
2-(4-chlorobutoxycarbonyloxy)benzoic acid
CID 53358580
3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833565

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid?
The IUPAC name of 3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid (CID 19000977) is 3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid is O=C(Nc1cccc(C(=O)O)c1O)OCCCCCCCCl.
What is the InChIKey of 3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid?
The InChIKey is YROUNBRCUQAQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5/c16-9-4-2-1-3-5-10-22-15(21)17-12-8-6-7-11(13(12)18)14(19)20/h6-8,18H,1-5,9-10H2,(H,17,21)(H,19,20).
What are the key properties of 3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid?
3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid has a molecular weight of 329.78 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 19000977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).