[4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate

C29H27NO3S — CID 100955621

IUPAC[4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4ccccc4c3S)cc2)cc1
InChIInChI=1S/C29H27NO3S/c1-2-3-6-19-32-24-16-11-23(12-17-24)29(31)33-25-14-9-21(10-15-25)20-30-27-18-13-22-7-4-5-8-26(22)28(27)34/h4-5,7-18,20,34H,2-3,6,19H2,1H3/b30-20+
InChIKeySESQISOFFOYUQC-TWKHWXDSSA-N
MW469.61 g/mol
LogP7.67
Rot. Bonds9

About [4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate

[4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate (PubChem CID 100955621) has the molecular formula C29H27NO3S and a molecular weight of 469.61 g/mol. Its IUPAC name is [4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate
PubChem CID100955621
Molecular FormulaC29H27NO3S
Molecular Weight469.61 g/mol
Exact Mass469.17
IUPAC Name[4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4ccccc4c3S)cc2)cc1
InChIInChI=1S/C29H27NO3S/c1-2-3-6-19-32-24-16-11-23(12-17-24)29(31)33-25-14-9-21(10-15-25)20-30-27-18-13-22-7-4-5-8-26(22)28(27)34/h4-5,7-18,20,34H,2-3,6,19H2,1H3/b30-20+
InChIKeySESQISOFFOYUQC-TWKHWXDSSA-N
XLogP7.67
TPSA47.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
[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-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate
CID 101016329
[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
CID 86006119
[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate
CID 102078858
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528

Frequently Asked Questions

What is the IUPAC name of [4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate?
The IUPAC name of [4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate (CID 100955621) is [4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4ccccc4c3S)cc2)cc1.
What is the InChIKey of [4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate?
The InChIKey is SESQISOFFOYUQC-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H27NO3S/c1-2-3-6-19-32-24-16-11-23(12-17-24)29(31)33-25-14-9-21(10-15-25)20-30-27-18-13-22-7-4-5-8-26(22)28(27)34/h4-5,7-18,20,34H,2-3,6,19H2,1H3/b30-20+.
What are the key properties of [4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate?
[4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate has a molecular weight of 469.61 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate is sourced from PubChem (CID 100955621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).