methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

C18H16BrNO4 — CID 59021843

IUPACmethyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc(Br)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H16BrNO4/c1-23-17(21)16(11-14-8-5-9-15(19)10-14)20-18(22)24-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,20,22)/b16-11-
InChIKeyIBCKERJTUWWWAJ-WJDWOHSUSA-N
MW390.23 g/mol
LogP3.89
Rot. Bonds5

About methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 59021843) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID59021843
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Namemethyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc(Br)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H16BrNO4/c1-23-17(21)16(11-14-8-5-9-15(19)10-14)20-18(22)24-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,20,22)/b16-11-
InChIKeyIBCKERJTUWWWAJ-WJDWOHSUSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.89
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

methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299648
methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299647
methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 68703532
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate
CID 177414486
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
CID 154701023
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643
benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate
CID 57327279
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
(Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 70270297
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 59021843) is methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is COC(=O)/C(=C/c1cccc(Br)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is IBCKERJTUWWWAJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-23-17(21)16(11-14-8-5-9-15(19)10-14)20-18(22)24-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,20,22)/b16-11-.
What are the key properties of methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 390.23 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 59021843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).