ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate

C12H13NO4 — CID 54012170

IUPACethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(O)cc(C(N)=O)c1
InChIInChI=1S/C12H13NO4/c1-2-17-11(15)4-3-8-5-9(12(13)16)7-10(14)6-8/h3-7,14H,2H2,1H3,(H2,13,16)
InChIKeyKTCQHEXVJHIZLJ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.07
Rot. Bonds4

About ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate

ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate (PubChem CID 54012170) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate
PubChem CID54012170
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(O)cc(C(N)=O)c1
InChIInChI=1S/C12H13NO4/c1-2-17-11(15)4-3-8-5-9(12(13)16)7-10(14)6-8/h3-7,14H,2H2,1H3,(H2,13,16)
InChIKeyKTCQHEXVJHIZLJ-UHFFFAOYSA-N
XLogP1.07
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-[3-carbamoyl-5-(iodomethyl)phenyl]prop-2-enoate
CID 142034809
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate
CID 10000404
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 134511046
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 118464785
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate (CID 54012170) is ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(O)cc(C(N)=O)c1.
What is the InChIKey of ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate?
The InChIKey is KTCQHEXVJHIZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-17-11(15)4-3-8-5-9(12(13)16)7-10(14)6-8/h3-7,14H,2H2,1H3,(H2,13,16).
What are the key properties of ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate?
ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate has a molecular weight of 235.24 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 54012170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).