[2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate

C27H21ClN2O4 — CID 45055338

IUPAC[2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESCC(Oc1cccc2ccccc12)C(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClN2O4/c1-18(33-25-12-6-9-19-7-2-4-10-23(19)25)26(31)30-29-17-21-8-3-5-11-24(21)34-27(32)20-13-15-22(28)16-14-20/h2-18H,1H3,(H,30,31)/b29-17+
InChIKeyXACIDPPXNDQQRK-STBIYBPSSA-N
MW472.93 g/mol
LogP5.63
Rot. Bonds7

About [2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate

[2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (PubChem CID 45055338) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is [2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
PubChem CID45055338
Molecular FormulaC27H21ClN2O4
Molecular Weight472.93 g/mol
Exact Mass472.12
IUPAC Name[2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESCC(Oc1cccc2ccccc12)C(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClN2O4/c1-18(33-25-12-6-9-19-7-2-4-10-23(19)25)26(31)30-29-17-21-8-3-5-11-24(21)34-27(32)20-13-15-22(28)16-14-20/h2-18H,1H3,(H,30,31)/b29-17+
InChIKeyXACIDPPXNDQQRK-STBIYBPSSA-N
XLogP5.63
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.63
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,3-dichlorophenyl)methylideneamino]-2-naphthalen-1-yloxypropanamide
CID 56694783
[3-(4-chlorobenzoyl)oxy-4-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3584872
(2S)-2-(4-chlorophenoxy)-N-(naphthalen-1-ylmethylideneamino)propanamide
CID 1239974
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3592949
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 99694848
[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 51060348
(2R)-N-[(Z)-naphthalen-2-ylmethylideneamino]-2-naphthalen-1-yloxypropanamide
CID 7039270
[4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 45055151
[2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6290283
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-yloxypropanamide
CID 5335057
[2-[(Z)-[[(2R)-2-(3-chlorophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 92838092
[1-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4152788

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (CID 45055338) is [2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is CC(Oc1cccc2ccccc12)C(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The InChIKey is XACIDPPXNDQQRK-STBIYBPSSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c1-18(33-25-12-6-9-19-7-2-4-10-23(19)25)26(31)30-29-17-21-8-3-5-11-24(21)34-27(32)20-13-15-22(28)16-14-20/h2-18H,1H3,(H,30,31)/b29-17+.
What are the key properties of [2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
[2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate has a molecular weight of 472.93 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 45055338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).