(E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate

C18H14NO5- — CID 2287363

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate
SMILESCc1cccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)[O-])c1
InChIInChI=1S/C18H15NO5/c1-11-3-2-4-13(7-11)17(20)19-14(18(21)22)8-12-5-6-15-16(9-12)24-10-23-15/h2-9H,10H2,1H3,(H,19,20)(H,21,22)/p-1/b14-8+
InChIKeyQZZZMGLZACQVGX-RIYZIHGNSA-M
MW324.31 g/mol
LogP1.24
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate

(E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate (PubChem CID 2287363) has the molecular formula C18H14NO5- and a molecular weight of 324.31 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate
PubChem CID2287363
Molecular FormulaC18H14NO5-
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate
SMILESCc1cccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)[O-])c1
InChIInChI=1S/C18H15NO5/c1-11-3-2-4-13(7-11)17(20)19-14(18(21)22)8-12-5-6-15-16(9-12)24-10-23-15/h2-9H,10H2,1H3,(H,19,20)(H,21,22)/p-1/b14-8+
InChIKeyQZZZMGLZACQVGX-RIYZIHGNSA-M
XLogP1.24
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
CID 5399941
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate
CID 2187683
methyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-nitrobenzoyl)amino]prop-2-enoate
CID 40612940
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1308779
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4096531
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129437596
prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoate
CID 2257782
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5337499

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate (CID 2287363) is (E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate is Cc1cccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)[O-])c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate?
The InChIKey is QZZZMGLZACQVGX-RIYZIHGNSA-M. The full InChI is InChI=1S/C18H15NO5/c1-11-3-2-4-13(7-11)17(20)19-14(18(21)22)8-12-5-6-15-16(9-12)24-10-23-15/h2-9H,10H2,1H3,(H,19,20)(H,21,22)/p-1/b14-8+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate?
(E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate has a molecular weight of 324.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 2287363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).