methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate

C17H16ClNO2 — CID 10913662

IUPACmethyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H16ClNO2/c1-12(17(20)21-2)16(13-6-4-3-5-7-13)19-15-10-8-14(18)9-11-15/h3-11,16,19H,1H2,2H3
InChIKeyKBWMQVUHYMFQHY-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.22
Rot. Bonds5

About methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate

methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate (PubChem CID 10913662) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate
PubChem CID10913662
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Namemethyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H16ClNO2/c1-12(17(20)21-2)16(13-6-4-3-5-7-13)19-15-10-8-14(18)9-11-15/h3-11,16,19H,1H2,2H3
InChIKeyKBWMQVUHYMFQHY-UHFFFAOYSA-N
XLogP4.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.22
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 methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate (CID 10913662) is methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate is C=C(C(=O)OC)C(Nc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate?
The InChIKey is KBWMQVUHYMFQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-12(17(20)21-2)16(13-6-4-3-5-7-13)19-15-10-8-14(18)9-11-15/h3-11,16,19H,1H2,2H3.
What are the key properties of methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate?
methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate has a molecular weight of 301.77 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 10913662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).