3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid

C16H13NO4 — CID 126495558

IUPAC3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
SMILESNc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C16H13NO4/c17-13-6-4-12(5-7-13)16(20)21-14-8-1-11(2-9-14)3-10-15(18)19/h1-10H,17H2,(H,18,19)
InChIKeyVLJSLAKVMLVZLY-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.59
Rot. Bonds4

About 3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid

3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid (PubChem CID 126495558) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
PubChem CID126495558
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
SMILESNc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C16H13NO4/c17-13-6-4-12(5-7-13)16(20)21-14-8-1-11(2-9-14)3-10-15(18)19/h1-10H,17H2,(H,18,19)
InChIKeyVLJSLAKVMLVZLY-UHFFFAOYSA-N
XLogP2.59
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
(4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate
CID 90399468
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
(Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid
CID 11981205

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid (CID 126495558) is 3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid is Nc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid?
The InChIKey is VLJSLAKVMLVZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c17-13-6-4-12(5-7-13)16(20)21-14-8-1-11(2-9-14)3-10-15(18)19/h1-10H,17H2,(H,18,19).
What are the key properties of 3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid?
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 126495558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).