2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol

C36H40N2O4 — CID 135589320

IUPAC2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol
SMILESCCCCCOc1ccc(O)c(/C(=N/N=C(\c2ccccc2)c2cc(OCCCCC)ccc2O)c2ccccc2)c1
InChIInChI=1S/C36H40N2O4/c1-3-5-13-23-41-29-19-21-33(39)31(25-29)35(27-15-9-7-10-16-27)37-38-36(28-17-11-8-12-18-28)32-26-30(20-22-34(32)40)42-24-14-6-4-2/h7-12,15-22,25-26,39-40H,3-6,13-14,23-24H2,1-2H3/b37-35+,38-36+
InChIKeyZCYNQTBZBGAODO-ATXIYDNESA-N
MW564.73 g/mol
LogP8.53
Rot. Bonds15

About 2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol

2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol (PubChem CID 135589320) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol.

Molecular Properties

Compound Name2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol
PubChem CID135589320
Molecular FormulaC36H40N2O4
Molecular Weight564.73 g/mol
Exact Mass564.30
IUPAC Name2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol
SMILESCCCCCOc1ccc(O)c(/C(=N/N=C(\c2ccccc2)c2cc(OCCCCC)ccc2O)c2ccccc2)c1
InChIInChI=1S/C36H40N2O4/c1-3-5-13-23-41-29-19-21-33(39)31(25-29)35(27-15-9-7-10-16-27)37-38-36(28-17-11-8-12-18-28)32-26-30(20-22-34(32)40)42-24-14-6-4-2/h7-12,15-22,25-26,39-40H,3-6,13-14,23-24H2,1-2H3/b37-35+,38-36+
InChIKeyZCYNQTBZBGAODO-ATXIYDNESA-N
XLogP8.53
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

5-hexoxy-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenol
CID 135699307
5-butoxy-2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenol
CID 136848935
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
CID 11757389
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
5-hexadecoxy-2-hydroxy-N'-(2-hydroxybenzoyl)benzohydrazide
CID 20557169
4-hexoxybenzene-1,2-diol
CID 23459322
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135615488

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol?
The IUPAC name of 2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol (CID 135589320) is 2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol.
What is the SMILES notation for 2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol?
The canonical SMILES for 2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol is CCCCCOc1ccc(O)c(/C(=N/N=C(\c2ccccc2)c2cc(OCCCCC)ccc2O)c2ccccc2)c1.
What is the InChIKey of 2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol?
The InChIKey is ZCYNQTBZBGAODO-ATXIYDNESA-N. The full InChI is InChI=1S/C36H40N2O4/c1-3-5-13-23-41-29-19-21-33(39)31(25-29)35(27-15-9-7-10-16-27)37-38-36(28-17-11-8-12-18-28)32-26-30(20-22-34(32)40)42-24-14-6-4-2/h7-12,15-22,25-26,39-40H,3-6,13-14,23-24H2,1-2H3/b37-35+,38-36+.
What are the key properties of 2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol?
2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol has a molecular weight of 564.73 g/mol, XLogP of 8.53, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(E)-[(2-hydroxy-5-pentoxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]-4-pentoxyphenol is sourced from PubChem (CID 135589320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).