[4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate

C42H55NO6 — CID 101027756

IUPAC[4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccc(OC(=O)C4CCC(OCCCCCCC)CC4)cc3)cc2)cc1
InChIInChI=1S/C42H55NO6/c1-3-5-7-9-11-13-31-47-38-26-18-35(19-27-38)42(45)49-40-28-20-36(21-29-40)43-32-33-14-22-39(23-15-33)48-41(44)34-16-24-37(25-17-34)46-30-12-10-8-6-4-2/h14-15,18-23,26-29,32,34,37H,3-13,16-17,24-25,30-31H2,1-2H3/b43-32+
InChIKeyWEENAXGKIZBJBX-WUGRJRDASA-N
MW669.90 g/mol
LogP10.85
Rot. Bonds21

About [4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate

[4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate (PubChem CID 101027756) has the molecular formula C42H55NO6 and a molecular weight of 669.90 g/mol. Its IUPAC name is [4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate
PubChem CID101027756
Molecular FormulaC42H55NO6
Molecular Weight669.90 g/mol
Exact Mass669.40
IUPAC Name[4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccc(OC(=O)C4CCC(OCCCCCCC)CC4)cc3)cc2)cc1
InChIInChI=1S/C42H55NO6/c1-3-5-7-9-11-13-31-47-38-26-18-35(19-27-38)42(45)49-40-28-20-36(21-29-40)43-32-33-14-22-39(23-15-33)48-41(44)34-16-24-37(25-17-34)46-30-12-10-8-6-4-2/h14-15,18-23,26-29,32,34,37H,3-13,16-17,24-25,30-31H2,1-2H3/b43-32+
InChIKeyWEENAXGKIZBJBX-WUGRJRDASA-N
XLogP10.85
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.90
LogP ≤ 510.85
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-decoxybenzoate
CID 101361123
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate (CID 101027756) is [4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccc(OC(=O)C4CCC(OCCCCCCC)CC4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate?
The InChIKey is WEENAXGKIZBJBX-WUGRJRDASA-N. The full InChI is InChI=1S/C42H55NO6/c1-3-5-7-9-11-13-31-47-38-26-18-35(19-27-38)42(45)49-40-28-20-36(21-29-40)43-32-33-14-22-39(23-15-33)48-41(44)34-16-24-37(25-17-34)46-30-12-10-8-6-4-2/h14-15,18-23,26-29,32,34,37H,3-13,16-17,24-25,30-31H2,1-2H3/b43-32+.
What are the key properties of [4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate?
[4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate has a molecular weight of 669.90 g/mol, XLogP of 10.85, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 101027756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).