(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate

C26H28O5 — CID 90137749

IUPAC(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate
SMILESCCCCCCCOc1ccc2cc(C(=O)Oc3ccc(C(=O)OC)cc3)ccc2c1
InChIInChI=1S/C26H28O5/c1-3-4-5-6-7-16-30-24-15-12-20-17-22(9-8-21(20)18-24)26(28)31-23-13-10-19(11-14-23)25(27)29-2/h8-15,17-18H,3-7,16H2,1-2H3
InChIKeyLOSUKNFCBDXNIO-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.19
Rot. Bonds10

About (4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate

(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate (PubChem CID 90137749) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate
PubChem CID90137749
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate
SMILESCCCCCCCOc1ccc2cc(C(=O)Oc3ccc(C(=O)OC)cc3)ccc2c1
InChIInChI=1S/C26H28O5/c1-3-4-5-6-7-16-30-24-15-12-20-17-22(9-8-21(20)18-24)26(28)31-23-13-10-19(11-14-23)25(27)29-2/h8-15,17-18H,3-7,16H2,1-2H3
InChIKeyLOSUKNFCBDXNIO-UHFFFAOYSA-N
XLogP6.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.19
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-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate (CID 90137749) is (4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate is CCCCCCCOc1ccc2cc(C(=O)Oc3ccc(C(=O)OC)cc3)ccc2c1.
What is the InChIKey of (4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate?
The InChIKey is LOSUKNFCBDXNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-3-4-5-6-7-16-30-24-15-12-20-17-22(9-8-21(20)18-24)26(28)31-23-13-10-19(11-14-23)25(27)29-2/h8-15,17-18H,3-7,16H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate?
(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate is sourced from PubChem (CID 90137749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).