N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline

C27H30ClN3O5 — CID 3613123

IUPACN-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
SMILESCCCCCCOc1ccc(OCCOc2ccc(Cl)cc2C=NNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H30ClN3O5/c1-2-3-4-5-16-34-25-11-13-26(14-12-25)35-17-18-36-27-15-6-22(28)19-21(27)20-29-30-23-7-9-24(10-8-23)31(32)33/h6-15,19-20,30H,2-5,16-18H2,1H3
InChIKeyBDWQZQHVLKDIMO-UHFFFAOYSA-N
MW512.01 g/mol
LogP7.11
Rot. Bonds15

About N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline

N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline (PubChem CID 3613123) has the molecular formula C27H30ClN3O5 and a molecular weight of 512.01 g/mol. Its IUPAC name is N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
PubChem CID3613123
Molecular FormulaC27H30ClN3O5
Molecular Weight512.01 g/mol
Exact Mass511.19
IUPAC NameN-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
SMILESCCCCCCOc1ccc(OCCOc2ccc(Cl)cc2C=NNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H30ClN3O5/c1-2-3-4-5-16-34-25-11-13-26(14-12-25)35-17-18-36-27-15-6-22(28)19-21(27)20-29-30-23-7-9-24(10-8-23)31(32)33/h6-15,19-20,30H,2-5,16-18H2,1H3
InChIKeyBDWQZQHVLKDIMO-UHFFFAOYSA-N
XLogP7.11
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline
CID 177407664
N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 133169708
1-nitro-4-octadecoxybenzene
CID 4258205
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439
N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3357833
(NE)-N-[(5-chloro-2-hexoxyphenyl)methylidene]hydroxylamine
CID 42184829
N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506613
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
CID 96881846
N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3656315
N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 6087109
2-decoxy-5-nitrobenzaldehyde
CID 25058968

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline (CID 3613123) is N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline is CCCCCCOc1ccc(OCCOc2ccc(Cl)cc2C=NNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline?
The InChIKey is BDWQZQHVLKDIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5/c1-2-3-4-5-16-34-25-11-13-26(14-12-25)35-17-18-36-27-15-6-22(28)19-21(27)20-29-30-23-7-9-24(10-8-23)31(32)33/h6-15,19-20,30H,2-5,16-18H2,1H3.
What are the key properties of N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline?
N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline has a molecular weight of 512.01 g/mol, XLogP of 7.11, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 3613123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).