[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate

C18H17NO4 — CID 134150003

IUPAC[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C18H17NO4/c1-19(2)18(22)23-16-9-6-13(7-10-16)8-11-17(21)14-4-3-5-15(20)12-14/h3-12,20H,1-2H3/b11-8+
InChIKeyIIGYZOUEPJQPQR-DHZHZOJOSA-N
MW311.34 g/mol
LogP3.35
Rot. Bonds4

About [4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate

[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate (PubChem CID 134150003) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate
PubChem CID134150003
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C18H17NO4/c1-19(2)18(22)23-16-9-6-13(7-10-16)8-11-17(21)14-4-3-5-15(20)12-14/h3-12,20H,1-2H3/b11-8+
InChIKeyIIGYZOUEPJQPQR-DHZHZOJOSA-N
XLogP3.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.35
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

[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] N-ethyl-N-methylcarbamate
CID 134134429
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382
[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] N,N-diethylcarbamate
CID 134155691
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905786
[3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate
CID 68874990
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
(E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 142742290
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
N,N-dimethyl-2-[3-[3-(4-methylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 78905765
(3-hydroxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101102620
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate (CID 134150003) is [4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1.
What is the InChIKey of [4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is IIGYZOUEPJQPQR-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H17NO4/c1-19(2)18(22)23-16-9-6-13(7-10-16)8-11-17(21)14-4-3-5-15(20)12-14/h3-12,20H,1-2H3/b11-8+.
What are the key properties of [4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate?
[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 311.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 134150003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).