methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate

C19H17NO2 — CID 154719271

IUPACmethyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate
SMILESC#Cc1ccc(N[C@@H](C(=C)C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C19H17NO2/c1-4-15-10-12-17(13-11-15)20-18(14(2)19(21)22-3)16-8-6-5-7-9-16/h1,5-13,18,20H,2H2,3H3/t18-/m0/s1
InChIKeyJOMFXNBEPHZHEF-SFHVURJKSA-N
MW291.35 g/mol
LogP3.55
Rot. Bonds5

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

methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate (PubChem CID 154719271) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate
PubChem CID154719271
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Namemethyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate
SMILESC#Cc1ccc(N[C@@H](C(=C)C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C19H17NO2/c1-4-15-10-12-17(13-11-15)20-18(14(2)19(21)22-3)16-8-6-5-7-9-16/h1,5-13,18,20H,2H2,3H3/t18-/m0/s1
InChIKeyJOMFXNBEPHZHEF-SFHVURJKSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate (CID 154719271) is methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate is C#Cc1ccc(N[C@@H](C(=C)C(=O)OC)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate?
The InChIKey is JOMFXNBEPHZHEF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17NO2/c1-4-15-10-12-17(13-11-15)20-18(14(2)19(21)22-3)16-8-6-5-7-9-16/h1,5-13,18,20H,2H2,3H3/t18-/m0/s1.
What are the key properties of methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate?
methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 154719271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).