(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid

C18H15NO5 — CID 5399941

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
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)/b14-8-
InChIKeyQZZZMGLZACQVGX-ZSOIEALJSA-N
MW325.32 g/mol
LogP2.58
Rot. Bonds4

About (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid

(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid (PubChem CID 5399941) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
PubChem CID5399941
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
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)/b14-8-
InChIKeyQZZZMGLZACQVGX-ZSOIEALJSA-N
XLogP2.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate
CID 2287363
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid
CID 2187684
3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid
CID 2908663
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 68608570
3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 5077084
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129437597
methyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-nitrobenzoyl)amino]prop-2-enoate
CID 40612940

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid (CID 5399941) is (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid is Cc1cccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)O)c1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid?
The InChIKey is QZZZMGLZACQVGX-ZSOIEALJSA-N. 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)/b14-8-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid?
(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 5399941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).