3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile

C15H17NO4 — CID 23056705

IUPAC3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile
SMILESCCCOc1c(C#N)cc(C(=O)CCC=O)cc1OC
InChIInChI=1S/C15H17NO4/c1-3-7-20-15-12(10-16)8-11(9-14(15)19-2)13(18)5-4-6-17/h6,8-9H,3-5,7H2,1-2H3
InChIKeySSENZYGEXKELRV-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.52
Rot. Bonds8

About 3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile

3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile (PubChem CID 23056705) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile.

Molecular Properties

Compound Name3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile
PubChem CID23056705
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile
SMILESCCCOc1c(C#N)cc(C(=O)CCC=O)cc1OC
InChIInChI=1S/C15H17NO4/c1-3-7-20-15-12(10-16)8-11(9-14(15)19-2)13(18)5-4-6-17/h6,8-9H,3-5,7H2,1-2H3
InChIKeySSENZYGEXKELRV-UHFFFAOYSA-N
XLogP2.52
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117411928
propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336495
5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile
CID 171016520
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide
CID 78805821
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
5-(2-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
methyl 3-cyano-2-propoxybenzoate
CID 70107725
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate
CID 57177118
2-methoxy-5-propanoylbenzonitrile
CID 39238144

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile?
The IUPAC name of 3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile (CID 23056705) is 3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile.
What is the SMILES notation for 3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile?
The canonical SMILES for 3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile is CCCOc1c(C#N)cc(C(=O)CCC=O)cc1OC.
What is the InChIKey of 3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile?
The InChIKey is SSENZYGEXKELRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-7-20-15-12(10-16)8-11(9-14(15)19-2)13(18)5-4-6-17/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile?
3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile has a molecular weight of 275.30 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile is sourced from PubChem (CID 23056705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).