N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

C27H28Br2N2O5 — CID 126320789

IUPACN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(OCC)c2)cc1OC
InChIInChI=1S/C27H28Br2N2O5/c1-4-12-35-23-11-8-20(15-24(23)33-3)27(32)31-30-16-19-13-22(29)26(25(14-19)34-5-2)36-17-18-6-9-21(28)10-7-18/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,31,32)/b30-16+
InChIKeyGKVZDKLOSYJRBY-OKCVXOCRSA-N
MW620.34 g/mol
LogP6.75
Rot. Bonds12

About N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (PubChem CID 126320789) has the molecular formula C27H28Br2N2O5 and a molecular weight of 620.34 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
PubChem CID126320789
Molecular FormulaC27H28Br2N2O5
Molecular Weight620.34 g/mol
Exact Mass618.04
IUPAC NameN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(OCC)c2)cc1OC
InChIInChI=1S/C27H28Br2N2O5/c1-4-12-35-23-11-8-20(15-24(23)33-3)27(32)31-30-16-19-13-22(29)26(25(14-19)34-5-2)36-17-18-6-9-21(28)10-7-18/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,31,32)/b30-16+
InChIKeyGKVZDKLOSYJRBY-OKCVXOCRSA-N
XLogP6.75
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.34
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326035
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324272
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320468
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324707
N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4995669
4-bromo-N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 126013966
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126309567
N-[(E)-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316476
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126325017

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (CID 126320789) is N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(OCC)c2)cc1OC.
What is the InChIKey of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The InChIKey is GKVZDKLOSYJRBY-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H28Br2N2O5/c1-4-12-35-23-11-8-20(15-24(23)33-3)27(32)31-30-16-19-13-22(29)26(25(14-19)34-5-2)36-17-18-6-9-21(28)10-7-18/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,31,32)/b30-16+.
What are the key properties of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide has a molecular weight of 620.34 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 126320789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).