2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid

C18H15NO5 — CID 146177751

IUPAC2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H15NO5/c1-11(8-12-6-7-15-16(9-12)24-10-23-15)17(20)19-14-5-3-2-4-13(14)18(21)22/h2-9H,10H2,1H3,(H,19,20)(H,21,22)/b11-8+
InChIKeyFSBVAYYJJPUSCZ-DHZHZOJOSA-N
MW325.32 g/mol
LogP3.16
Rot. Bonds4

About 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid (PubChem CID 146177751) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
PubChem CID146177751
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H15NO5/c1-11(8-12-6-7-15-16(9-12)24-10-23-15)17(20)19-14-5-3-2-4-13(14)18(21)22/h2-9H,10H2,1H3,(H,19,20)(H,21,22)/b11-8+
InChIKeyFSBVAYYJJPUSCZ-DHZHZOJOSA-N
XLogP3.16
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 ≤ 53.16
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

2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292097
2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 54488597
2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
CID 175799674
2-[[(E)-2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
CID 146177777
2-(1,3-benzodioxol-5-ylamino)benzoic acid
CID 643226
2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 71299863
2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzamide
CID 2187766
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 1293525
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
CID 146175455
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid (CID 146177751) is 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid is C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid?
The InChIKey is FSBVAYYJJPUSCZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H15NO5/c1-11(8-12-6-7-15-16(9-12)24-10-23-15)17(20)19-14-5-3-2-4-13(14)18(21)22/h2-9H,10H2,1H3,(H,19,20)(H,21,22)/b11-8+.
What are the key properties of 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid has a molecular weight of 325.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 146177751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).