3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid

C21H21NO6 — CID 2908663

IUPAC3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)C(=O)O)cc1
InChIInChI=1S/C21H21NO6/c1-2-3-10-26-16-7-5-15(6-8-16)20(23)22-17(21(24)25)11-14-4-9-18-19(12-14)28-13-27-18/h4-9,11-12H,2-3,10,13H2,1H3,(H,22,23)(H,24,25)
InChIKeyWOYOXJRUQSOGAN-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.45
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid

3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid (PubChem CID 2908663) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid
PubChem CID2908663
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)C(=O)O)cc1
InChIInChI=1S/C21H21NO6/c1-2-3-10-26-16-7-5-15(6-8-16)20(23)22-17(21(24)25)11-14-4-9-18-19(12-14)28-13-27-18/h4-9,11-12H,2-3,10,13H2,1H3,(H,22,23)(H,24,25)
InChIKeyWOYOXJRUQSOGAN-UHFFFAOYSA-N
XLogP3.45
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)-3-(benzylamino)-3-oxoprop-1-en-2-yl]-4-propoxybenzamide
CID 2897598
2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate
CID 6062932
(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
CID 5399941
N-[1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3844545
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
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
CID 17370249
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306
N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate
CID 2887489
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid (CID 2908663) is 3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid is CCCCOc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)C(=O)O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid?
The InChIKey is WOYOXJRUQSOGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-2-3-10-26-16-7-5-15(6-8-16)20(23)22-17(21(24)25)11-14-4-9-18-19(12-14)28-13-27-18/h4-9,11-12H,2-3,10,13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid?
3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid has a molecular weight of 383.40 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 2908663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).