(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid

C19H19NO6 — CID 21486337

IUPAC(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid
SMILESCOc1cc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C19H19NO6/c1-24-15-10-13(11-16(25-2)18(15)26-3)19(23)20-14-7-4-12(5-8-14)6-9-17(21)22/h4-11H,1-3H3,(H,20,23)(H,21,22)/b9-6+
InChIKeyDJOCZQHCRSQOPR-RMKNXTFCSA-N
MW357.36 g/mol
LogP3.06
Rot. Bonds7

About (E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid (PubChem CID 21486337) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is (E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid
PubChem CID21486337
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid
SMILESCOc1cc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C19H19NO6/c1-24-15-10-13(11-16(25-2)18(15)26-3)19(23)20-14-7-4-12(5-8-14)6-9-17(21)22/h4-11H,1-3H3,(H,20,23)(H,21,22)/b9-6+
InChIKeyDJOCZQHCRSQOPR-RMKNXTFCSA-N
XLogP3.06
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3,4,5-trimethoxybenzamide
CID 692739
3,4-dimethoxy-N-(4-methoxyphenyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 5472388
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
3,4,5-trimethoxy-N-(4-phenyldiazenylphenyl)benzamide
CID 3504342
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
N-[4-(1-hydroxyethyl)phenyl]-3,4,5-trimethoxybenzamide
CID 91676904
N-[4-[[(Z)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435606
[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126027133
3,4,5-trimethoxy-N-[4-(3-methylanilino)phenyl]benzamide
CID 112985955
3,4,5-trimethoxy-N-[4-(2-methylpropylamino)phenyl]benzamide
CID 112980351
3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 17193980

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid (CID 21486337) is (E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid is COc1cc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)cc(OC)c1OC.
What is the InChIKey of (E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is DJOCZQHCRSQOPR-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H19NO6/c1-24-15-10-13(11-16(25-2)18(15)26-3)19(23)20-14-7-4-12(5-8-14)6-9-17(21)22/h4-11H,1-3H3,(H,20,23)(H,21,22)/b9-6+.
What are the key properties of (E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 357.36 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 21486337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).