[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

C25H23NO5 — CID 8517839

IUPAC[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCC(=O)c3ccc(CNC(C)=O)cc3)ccc2c1
InChIInChI=1S/C25H23NO5/c1-17(27)26-15-19-4-7-20(8-5-19)24(28)16-31-25(29)12-6-18-3-9-22-14-23(30-2)11-10-21(22)13-18/h3-14H,15-16H2,1-2H3,(H,26,27)/b12-6+
InChIKeySEAKMJZGKHTXQP-WUXMJOGZSA-N
MW417.46 g/mol
LogP3.92
Rot. Bonds8

About [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 8517839) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
PubChem CID8517839
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCC(=O)c3ccc(CNC(C)=O)cc3)ccc2c1
InChIInChI=1S/C25H23NO5/c1-17(27)26-15-19-4-7-20(8-5-19)24(28)16-31-25(29)12-6-18-3-9-22-14-23(30-2)11-10-21(22)13-18/h3-14H,15-16H2,1-2H3,(H,26,27)/b12-6+
InChIKeySEAKMJZGKHTXQP-WUXMJOGZSA-N
XLogP3.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.92
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

[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 9485000
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457612
methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7861480
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018793
4-(acetamidomethyl)-N-[(6-methoxynaphthalen-2-yl)methyl]benzamide
CID 17454314
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808472
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8516992
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3909538
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740438
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861134
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740298
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979

Frequently Asked Questions

What is the IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (CID 8517839) is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is COc1ccc2cc(/C=C/C(=O)OCC(=O)c3ccc(CNC(C)=O)cc3)ccc2c1.
What is the InChIKey of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The InChIKey is SEAKMJZGKHTXQP-WUXMJOGZSA-N. The full InChI is InChI=1S/C25H23NO5/c1-17(27)26-15-19-4-7-20(8-5-19)24(28)16-31-25(29)12-6-18-3-9-22-14-23(30-2)11-10-21(22)13-18/h3-14H,15-16H2,1-2H3,(H,26,27)/b12-6+.
What are the key properties of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 417.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 8517839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).