N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

C32H28FN3O3 — CID 126377343

IUPACN-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N/N=C\c1cc(C)n(-c2ccc(OCc3ccccc3F)cc2)c1C
InChIInChI=1S/C32H28FN3O3/c1-21-16-26(19-34-35-32(37)29-17-23-8-4-5-9-24(23)18-31(29)38-3)22(2)36(21)27-12-14-28(15-13-27)39-20-25-10-6-7-11-30(25)33/h4-19H,20H2,1-3H3,(H,35,37)/b34-19-
InChIKeyHMNHBXVTOZFMKH-FZKWRIDDSA-N
MW521.59 g/mol
LogP6.74
Rot. Bonds8

About N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (PubChem CID 126377343) has the molecular formula C32H28FN3O3 and a molecular weight of 521.59 g/mol. Its IUPAC name is N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
PubChem CID126377343
Molecular FormulaC32H28FN3O3
Molecular Weight521.59 g/mol
Exact Mass521.21
IUPAC NameN-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N/N=C\c1cc(C)n(-c2ccc(OCc3ccccc3F)cc2)c1C
InChIInChI=1S/C32H28FN3O3/c1-21-16-26(19-34-35-32(37)29-17-23-8-4-5-9-24(23)18-31(29)38-3)22(2)36(21)27-12-14-28(15-13-27)39-20-25-10-6-7-11-30(25)33/h4-19H,20H2,1-3H3,(H,35,37)/b34-19-
InChIKeyHMNHBXVTOZFMKH-FZKWRIDDSA-N
XLogP6.74
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3377882
N-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3971650
2-(4-fluorophenyl)-N-[(E)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126253066
N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4282453
methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4664029
N-[(Z)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6045564
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 4304608
N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377844
N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043055
N-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3389897
3-methoxy-N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]naphthalene-2-carboxamide
CID 3522022
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 4605846

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (CID 126377343) is N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)N/N=C\c1cc(C)n(-c2ccc(OCc3ccccc3F)cc2)c1C.
What is the InChIKey of N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is HMNHBXVTOZFMKH-FZKWRIDDSA-N. The full InChI is InChI=1S/C32H28FN3O3/c1-21-16-26(19-34-35-32(37)29-17-23-8-4-5-9-24(23)18-31(29)38-3)22(2)36(21)27-12-14-28(15-13-27)39-20-25-10-6-7-11-30(25)33/h4-19H,20H2,1-3H3,(H,35,37)/b34-19-.
What are the key properties of N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 126377343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).