2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate

C21H22BrNO4 — CID 25251140

IUPAC2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\NC(=O)c2cccc(Br)c2)C(=O)OCC(C)C)cc1
InChIInChI=1S/C21H22BrNO4/c1-14(2)13-27-21(25)19(11-15-7-9-18(26-3)10-8-15)23-20(24)16-5-4-6-17(22)12-16/h4-12,14H,13H2,1-3H3,(H,23,24)/b19-11-
InChIKeyUDDBZNPRFMCCLG-ODLFYWEKSA-N
MW432.31 g/mol
LogP4.43
Rot. Bonds7

About 2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate

2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 25251140) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is 2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID25251140
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Name2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\NC(=O)c2cccc(Br)c2)C(=O)OCC(C)C)cc1
InChIInChI=1S/C21H22BrNO4/c1-14(2)13-27-21(25)19(11-15-7-9-18(26-3)10-8-15)23-20(24)16-5-4-6-17(22)12-16/h4-12,14H,13H2,1-3H3,(H,23,24)/b19-11-
InChIKeyUDDBZNPRFMCCLG-ODLFYWEKSA-N
XLogP4.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 99902539
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 1118010
N-[(Z)-3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 7380816
N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
CID 3818722
N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 3797920
methyl 2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoate
CID 2933415
2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate
CID 6062932
1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
CID 146213456
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide
CID 2526949
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
N-[(Z)-3-[[(2R)-4-hydroxybutan-2-yl]amino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7040529

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate (CID 25251140) is 2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\NC(=O)c2cccc(Br)c2)C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is UDDBZNPRFMCCLG-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H22BrNO4/c1-14(2)13-27-21(25)19(11-15-7-9-18(26-3)10-8-15)23-20(24)16-5-4-6-17(22)12-16/h4-12,14H,13H2,1-3H3,(H,23,24)/b19-11-.
What are the key properties of 2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate?
2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 432.31 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 25251140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).