ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate

C18H18BrNO2 — CID 118099544

IUPACethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H](Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H18BrNO2/c1-3-22-18(21)13(2)17(14-7-5-4-6-8-14)20-16-11-9-15(19)10-12-16/h4-12,17,20H,2-3H2,1H3/t17-/m1/s1
InChIKeyMEPUFFCPWMANSI-QGZVFWFLSA-N
MW360.25 g/mol
LogP4.72
Rot. Bonds6

About ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate

ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate (PubChem CID 118099544) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate
PubChem CID118099544
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Nameethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H](Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H18BrNO2/c1-3-22-18(21)13(2)17(14-7-5-4-6-8-14)20-16-11-9-15(19)10-12-16/h4-12,17,20H,2-3H2,1H3/t17-/m1/s1
InChIKeyMEPUFFCPWMANSI-QGZVFWFLSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate (CID 118099544) is ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate is C=C(C(=O)OCC)[C@@H](Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate?
The InChIKey is MEPUFFCPWMANSI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18BrNO2/c1-3-22-18(21)13(2)17(14-7-5-4-6-8-14)20-16-11-9-15(19)10-12-16/h4-12,17,20H,2-3H2,1H3/t17-/m1/s1.
What are the key properties of ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate?
ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]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-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 118099544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).