[4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate

C16H17NO3 — CID 147949159

IUPAC[4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate
SMILESCNc1ccc(OC(=O)C2=CC=C(C(C)=O)CC2)cc1
InChIInChI=1S/C16H17NO3/c1-11(18)12-3-5-13(6-4-12)16(19)20-15-9-7-14(17-2)8-10-15/h3,5,7-10,17H,4,6H2,1-2H3
InChIKeyINGPNYVFOBYJJN-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.87
Rot. Bonds4

About [4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate

[4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 147949159) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is [4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name[4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate
PubChem CID147949159
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name[4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate
SMILESCNc1ccc(OC(=O)C2=CC=C(C(C)=O)CC2)cc1
InChIInChI=1S/C16H17NO3/c1-11(18)12-3-5-13(6-4-12)16(19)20-15-9-7-14(17-2)8-10-15/h3,5,7-10,17H,4,6H2,1-2H3
InChIKeyINGPNYVFOBYJJN-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(methylamino)phenyl] propanoate
CID 129013765
[4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate
CID 20591302
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
(4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate
CID 176947356
[4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate
CID 58616826
bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate
CID 11113846
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
[4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate
CID 163631570
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480
4-N-methoxy-1-N-methylbenzene-1,4-diamine
CID 87142473
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
(4-acetamidophenyl) 4-iodobenzoate
CID 51152655

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of [4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate (CID 147949159) is [4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for [4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for [4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate is CNc1ccc(OC(=O)C2=CC=C(C(C)=O)CC2)cc1.
What is the InChIKey of [4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is INGPNYVFOBYJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(18)12-3-5-13(6-4-12)16(19)20-15-9-7-14(17-2)8-10-15/h3,5,7-10,17H,4,6H2,1-2H3.
What are the key properties of [4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate?
[4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 147949159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).