methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate

C23H21NO4 — CID 10762012

IUPACmethyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate
SMILESCOC(=O)/C(=C\Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H21NO4/c1-27-22(25)21(24-23(26)28-16-17-8-3-2-4-9-17)15-14-19-12-7-11-18-10-5-6-13-20(18)19/h2-13,15H,14,16H2,1H3,(H,24,26)/b21-15+
InChIKeyILQMERSGKNOBTH-RCCKNPSSSA-N
MW375.42 g/mol
LogP4.37
Rot. Bonds6

About methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate

methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate (PubChem CID 10762012) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate
PubChem CID10762012
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Namemethyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate
SMILESCOC(=O)/C(=C\Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H21NO4/c1-27-22(25)21(24-23(26)28-16-17-8-3-2-4-9-17)15-14-19-12-7-11-18-10-5-6-13-20(18)19/h2-13,15H,14,16H2,1H3,(H,24,26)/b21-15+
InChIKeyILQMERSGKNOBTH-RCCKNPSSSA-N
XLogP4.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.37
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 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 140541376
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate?
The IUPAC name of methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate (CID 10762012) is methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate.
What is the SMILES notation for methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate?
The canonical SMILES for methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate is COC(=O)/C(=C\Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate?
The InChIKey is ILQMERSGKNOBTH-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H21NO4/c1-27-22(25)21(24-23(26)28-16-17-8-3-2-4-9-17)15-14-19-12-7-11-18-10-5-6-13-20(18)19/h2-13,15H,14,16H2,1H3,(H,24,26)/b21-15+.
What are the key properties of methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate?
methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate has a molecular weight of 375.42 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate is sourced from PubChem (CID 10762012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).