(4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C35H42O5 — CID 67685261

IUPAC(4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOC1CCc2cc(C(=O)Oc3ccc(C(=O)OCc4ccccc4)cc3)ccc2C1
InChIInChI=1S/C35H42O5/c1-2-3-4-5-6-7-8-12-23-38-33-22-19-29-24-31(16-15-30(29)25-33)35(37)40-32-20-17-28(18-21-32)34(36)39-26-27-13-10-9-11-14-27/h9-11,13-18,20-21,24,33H,2-8,12,19,22-23,25-26H2,1H3
InChIKeyKATHNSLXPBBTJS-UHFFFAOYSA-N
MW542.72 g/mol
LogP8.28
Rot. Bonds15

About (4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate

(4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 67685261) has the molecular formula C35H42O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is (4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID67685261
Molecular FormulaC35H42O5
Molecular Weight542.72 g/mol
Exact Mass542.30
IUPAC Name(4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOC1CCc2cc(C(=O)Oc3ccc(C(=O)OCc4ccccc4)cc3)ccc2C1
InChIInChI=1S/C35H42O5/c1-2-3-4-5-6-7-8-12-23-38-33-22-19-29-24-31(16-15-30(29)25-33)35(37)40-32-20-17-28(18-21-32)34(36)39-26-27-13-10-9-11-14-27/h9-11,13-18,20-21,24,33H,2-8,12,19,22-23,25-26H2,1H3
InChIKeyKATHNSLXPBBTJS-UHFFFAOYSA-N
XLogP8.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070005
benzyl 4-tridecanoyloxybenzoate
CID 22002898
1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 67617165
benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate
CID 90254651
2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid
CID 19824462
[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
CID 102503307
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of (4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 67685261) is (4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for (4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for (4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate is CCCCCCCCCCOC1CCc2cc(C(=O)Oc3ccc(C(=O)OCc4ccccc4)cc3)ccc2C1.
What is the InChIKey of (4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is KATHNSLXPBBTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O5/c1-2-3-4-5-6-7-8-12-23-38-33-22-19-29-24-31(16-15-30(29)25-33)35(37)40-32-20-17-28(18-21-32)34(36)39-26-27-13-10-9-11-14-27/h9-11,13-18,20-21,24,33H,2-8,12,19,22-23,25-26H2,1H3.
What are the key properties of (4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
(4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 542.72 g/mol, XLogP of 8.28, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 67685261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).