4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol

C19H21NO3 — CID 56605987

IUPAC4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol
SMILESO=NC(C=Cc1ccc(O)c(O)c1)CCCCc1ccccc1
InChIInChI=1S/C19H21NO3/c21-18-13-11-16(14-19(18)22)10-12-17(20-23)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-14,17,21-22H,4-5,8-9H2
InChIKeyYDSNWDBXMOXBTC-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.66
Rot. Bonds8

About 4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol

4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol (PubChem CID 56605987) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol
PubChem CID56605987
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol
SMILESO=NC(C=Cc1ccc(O)c(O)c1)CCCCc1ccccc1
InChIInChI=1S/C19H21NO3/c21-18-13-11-16(14-19(18)22)10-12-17(20-23)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-14,17,21-22H,4-5,8-9H2
InChIKeyYDSNWDBXMOXBTC-UHFFFAOYSA-N
XLogP4.66
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol?
The IUPAC name of 4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol (CID 56605987) is 4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol.
What is the SMILES notation for 4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol?
The canonical SMILES for 4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol is O=NC(C=Cc1ccc(O)c(O)c1)CCCCc1ccccc1.
What is the InChIKey of 4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol?
The InChIKey is YDSNWDBXMOXBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c21-18-13-11-16(14-19(18)22)10-12-17(20-23)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-14,17,21-22H,4-5,8-9H2.
What are the key properties of 4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol?
4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol has a molecular weight of 311.38 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol is sourced from PubChem (CID 56605987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).