3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid

C19H19NO6 — CID 170494550

IUPAC3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
SMILESO=C(NCCC=Cc1c(O)cc(C(=O)O)cc1O)OCc1ccccc1
InChIInChI=1S/C19H19NO6/c21-16-10-14(18(23)24)11-17(22)15(16)8-4-5-9-20-19(25)26-12-13-6-2-1-3-7-13/h1-4,6-8,10-11,21-22H,5,9,12H2,(H,20,25)(H,23,24)
InChIKeyBUICMAADTQPKAN-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.13
Rot. Bonds7

About 3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid

3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid (PubChem CID 170494550) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
PubChem CID170494550
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
SMILESO=C(NCCC=Cc1c(O)cc(C(=O)O)cc1O)OCc1ccccc1
InChIInChI=1S/C19H19NO6/c21-16-10-14(18(23)24)11-17(22)15(16)8-4-5-9-20-19(25)26-12-13-6-2-1-3-7-13/h1-4,6-8,10-11,21-22H,5,9,12H2,(H,20,25)(H,23,24)
InChIKeyBUICMAADTQPKAN-UHFFFAOYSA-N
XLogP3.13
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
CID 170493624
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid
CID 170494109
benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170495136
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170493848
benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170494610
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The IUPAC name of 3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid (CID 170494550) is 3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid.
What is the SMILES notation for 3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The canonical SMILES for 3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid is O=C(NCCC=Cc1c(O)cc(C(=O)O)cc1O)OCc1ccccc1.
What is the InChIKey of 3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The InChIKey is BUICMAADTQPKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c21-16-10-14(18(23)24)11-17(22)15(16)8-4-5-9-20-19(25)26-12-13-6-2-1-3-7-13/h1-4,6-8,10-11,21-22H,5,9,12H2,(H,20,25)(H,23,24).
What are the key properties of 3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid has a molecular weight of 357.36 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid is sourced from PubChem (CID 170494550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).