3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate

C21H21BrClNO3 — CID 2248024

IUPAC3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)CCOC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C21H21BrClNO3/c1-14(2)11-12-27-21(26)19(13-15-7-9-16(23)10-8-15)24-20(25)17-5-3-4-6-18(17)22/h3-10,13-14H,11-12H2,1-2H3,(H,24,25)/b19-13-
InChIKeyHKQUCBBBYICEDO-UYRXBGFRSA-N
MW450.76 g/mol
LogP5.46
Rot. Bonds7

About 3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate

3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2248024) has the molecular formula C21H21BrClNO3 and a molecular weight of 450.76 g/mol. Its IUPAC name is 3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2248024
Molecular FormulaC21H21BrClNO3
Molecular Weight450.76 g/mol
Exact Mass449.04
IUPAC Name3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)CCOC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C21H21BrClNO3/c1-14(2)11-12-27-21(26)19(13-15-7-9-16(23)10-8-15)24-20(25)17-5-3-4-6-18(17)22/h3-10,13-14H,11-12H2,1-2H3,(H,24,25)/b19-13-
InChIKeyHKQUCBBBYICEDO-UYRXBGFRSA-N
XLogP5.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.76
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2257706
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2928761
2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1327985
4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 2247828
2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 45068608
2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 46496652
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024
N-(4-aminobutan-2-yl)-2-bromobenzamide
CID 139298037
2-bromo-N-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
CID 7784387
(E)-3-(4-chlorophenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate
CID 2190329
(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 2248027
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-methylpentanoate
CID 7848136

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of 3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate (CID 2248024) is 3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for 3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for 3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate is CC(C)CCOC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Br.
What is the InChIKey of 3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is HKQUCBBBYICEDO-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H21BrClNO3/c1-14(2)11-12-27-21(26)19(13-15-7-9-16(23)10-8-15)24-20(25)17-5-3-4-6-18(17)22/h3-10,13-14H,11-12H2,1-2H3,(H,24,25)/b19-13-.
What are the key properties of 3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate?
3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 450.76 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2248024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).