ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate

C18H18BrNO2 — CID 123595092

IUPACethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(Nc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO2/c1-3-22-18(21)13(2)17(14-9-11-15(19)12-10-14)20-16-7-5-4-6-8-16/h4-12,17,20H,2-3H2,1H3
InChIKeyWNHGGKDZOLPOAN-UHFFFAOYSA-N
MW360.25 g/mol
LogP4.72
Rot. Bonds6

About ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate

ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate (PubChem CID 123595092) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate
PubChem CID123595092
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Nameethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(Nc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO2/c1-3-22-18(21)13(2)17(14-9-11-15(19)12-10-14)20-16-7-5-4-6-8-16/h4-12,17,20H,2-3H2,1H3
InChIKeyWNHGGKDZOLPOAN-UHFFFAOYSA-N
XLogP4.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.72
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

ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
ethyl 2-anilino-2-(4-bromophenyl)acetate
CID 60992186
ethyl 2-[(R)-(4-fluoroanilino)-(4-methylphenyl)methyl]prop-2-enoate
CID 118155417
1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate
CID 72701379
ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate
CID 118360692
ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388443
ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate
CID 66560172
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
methyl 2-[(R)-anilino-(4-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 132560936
ethyl 2-(4-bromoanilino)-2-(2-methylphenyl)acetate
CID 60993848
ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
CID 134940526
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate (CID 123595092) is ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(Nc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate?
The InChIKey is WNHGGKDZOLPOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2/c1-3-22-18(21)13(2)17(14-9-11-15(19)12-10-14)20-16-7-5-4-6-8-16/h4-12,17,20H,2-3H2,1H3.
What are the key properties of ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate?
ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate has a molecular weight of 360.25 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 123595092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).