methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate

C23H20N2O4 — CID 154701023

IUPACmethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(-c2ccccc2)nc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H20N2O4/c1-28-22(26)21(25-23(27)29-16-17-8-4-2-5-9-17)14-18-12-13-20(24-15-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,27)/b21-14-
InChIKeyMSXWDNLALSUTJV-STZFKDTASA-N
MW388.42 g/mol
LogP4.19
Rot. Bonds6

About methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate

methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate (PubChem CID 154701023) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
PubChem CID154701023
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Namemethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(-c2ccccc2)nc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H20N2O4/c1-28-22(26)21(25-23(27)29-16-17-8-4-2-5-9-17)14-18-12-13-20(24-15-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,27)/b21-14-
InChIKeyMSXWDNLALSUTJV-STZFKDTASA-N
XLogP4.19
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 118470031
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
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
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate
CID 58864345
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate
CID 10951677
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
methyl (E)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pent-2-enoate
CID 102292600

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate (CID 154701023) is methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(-c2ccccc2)nc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate?
The InChIKey is MSXWDNLALSUTJV-STZFKDTASA-N. The full InChI is InChI=1S/C23H20N2O4/c1-28-22(26)21(25-23(27)29-16-17-8-4-2-5-9-17)14-18-12-13-20(24-15-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,27)/b21-14-.
What are the key properties of methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate?
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate has a molecular weight of 388.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 154701023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).