6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one

C28H30ClN3O4 — CID 162668652

IUPAC6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one
SMILESCc1ccc(Oc2c(/C=N/CCCCCOc3cc4oc(=O)cc(C)c4cc3Cl)c(C)nn2C)cc1
InChIInChI=1S/C28H30ClN3O4/c1-18-8-10-21(11-9-18)35-28-23(20(3)31-32(28)4)17-30-12-6-5-7-13-34-26-16-25-22(15-24(26)29)19(2)14-27(33)36-25/h8-11,14-17H,5-7,12-13H2,1-4H3/b30-17+
InChIKeyUYTHBOSJITYGDH-OCSSWDANSA-N
MW508.02 g/mol
LogP6.57
Rot. Bonds10

About 6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one

6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one (PubChem CID 162668652) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one
PubChem CID162668652
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one
SMILESCc1ccc(Oc2c(/C=N/CCCCCOc3cc4oc(=O)cc(C)c4cc3Cl)c(C)nn2C)cc1
InChIInChI=1S/C28H30ClN3O4/c1-18-8-10-21(11-9-18)35-28-23(20(3)31-32(28)4)17-30-12-6-5-7-13-34-26-16-25-22(15-24(26)29)19(2)14-27(33)36-25/h8-11,14-17H,5-7,12-13H2,1-4H3/b30-17+
InChIKeyUYTHBOSJITYGDH-OCSSWDANSA-N
XLogP6.57
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one 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 6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one (CID 162668652) is 6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one is Cc1ccc(Oc2c(/C=N/CCCCCOc3cc4oc(=O)cc(C)c4cc3Cl)c(C)nn2C)cc1.
What is the InChIKey of 6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one?
The InChIKey is UYTHBOSJITYGDH-OCSSWDANSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-18-8-10-21(11-9-18)35-28-23(20(3)31-32(28)4)17-30-12-6-5-7-13-34-26-16-25-22(15-24(26)29)19(2)14-27(33)36-25/h8-11,14-17H,5-7,12-13H2,1-4H3/b30-17+.
What are the key properties of 6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one?
6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one has a molecular weight of 508.02 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[5-[[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one is sourced from PubChem (CID 162668652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).