N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

C27H22BrFN2O4 — CID 126377844

IUPACN-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N/N=C\c1cc(Br)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C27H22BrFN2O4/c1-33-24-14-19-8-4-3-7-18(19)13-21(24)27(32)31-30-15-17-11-22(28)26(25(12-17)34-2)35-16-20-9-5-6-10-23(20)29/h3-15H,16H2,1-2H3,(H,31,32)/b30-15-
InChIKeyPCAVOQWRKWUYOF-MNDYBZJGSA-N
MW537.39 g/mol
LogP6.10
Rot. Bonds8

About N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (PubChem CID 126377844) has the molecular formula C27H22BrFN2O4 and a molecular weight of 537.39 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
PubChem CID126377844
Molecular FormulaC27H22BrFN2O4
Molecular Weight537.39 g/mol
Exact Mass536.07
IUPAC NameN-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N/N=C\c1cc(Br)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C27H22BrFN2O4/c1-33-24-14-19-8-4-3-7-18(19)13-21(24)27(32)31-30-15-17-11-22(28)26(25(12-17)34-2)35-16-20-9-5-6-10-23(20)29/h3-15H,16H2,1-2H3,(H,31,32)/b30-15-
InChIKeyPCAVOQWRKWUYOF-MNDYBZJGSA-N
XLogP6.10
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.39
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376797
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
CID 19657377
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378284
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332037
N-[(Z)-(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376714
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126327115
N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332084
2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126377695
N-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376683
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3915998
N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 19661748
N-[(Z)-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6252415

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (CID 126377844) is N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)N/N=C\c1cc(Br)c(OCc2ccccc2F)c(OC)c1.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is PCAVOQWRKWUYOF-MNDYBZJGSA-N. The full InChI is InChI=1S/C27H22BrFN2O4/c1-33-24-14-19-8-4-3-7-18(19)13-21(24)27(32)31-30-15-17-11-22(28)26(25(12-17)34-2)35-16-20-9-5-6-10-23(20)29/h3-15H,16H2,1-2H3,(H,31,32)/b30-15-.
What are the key properties of N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 537.39 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 126377844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).