(4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate

C35H32O5 — CID 70016688

IUPAC(4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate
SMILESCOc1ccc(-c2ccc3cc(OC)ccc3c2Oc2ccc(CCCC(=O)Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C35H32O5/c1-24-7-14-29(15-8-24)39-34(36)6-4-5-25-9-16-30(17-10-25)40-35-32(26-11-18-28(37-2)19-12-26)21-13-27-23-31(38-3)20-22-33(27)35/h7-23H,4-6H2,1-3H3
InChIKeyAXFIKMKXGVFGPI-UHFFFAOYSA-N
MW532.64 g/mol
LogP8.55
Rot. Bonds10

About (4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate

(4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate (PubChem CID 70016688) has the molecular formula C35H32O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is (4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate
PubChem CID70016688
Molecular FormulaC35H32O5
Molecular Weight532.64 g/mol
Exact Mass532.22
IUPAC Name(4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate
SMILESCOc1ccc(-c2ccc3cc(OC)ccc3c2Oc2ccc(CCCC(=O)Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C35H32O5/c1-24-7-14-29(15-8-24)39-34(36)6-4-5-25-9-16-30(17-10-25)40-35-32(26-11-18-28(37-2)19-12-26)21-13-27-23-31(38-3)20-22-33(27)35/h7-23H,4-6H2,1-3H3
InChIKeyAXFIKMKXGVFGPI-UHFFFAOYSA-N
XLogP8.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl] propanoate
CID 67602093
ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate
CID 70017051
3-[4-[2-(3-hydroxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoic acid
CID 70014460
propyl 3-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]propanoate
CID 70018033
2-[4-[6-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]hexyl]phenyl]acetic acid
CID 19830792
butyl 3-[4-[2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]propanoate
CID 70018001
2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 67602112
2-[4-[2-(4-hydroxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoic acid
CID 67603232
ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017507
bis(4-methylphenyl) hexanedioate
CID 521615
3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70014578
(4-methylphenyl) 3-(3-methoxyphenyl)propanoate
CID 78829897

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate?
The IUPAC name of (4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate (CID 70016688) is (4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate.
What is the SMILES notation for (4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate?
The canonical SMILES for (4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate is COc1ccc(-c2ccc3cc(OC)ccc3c2Oc2ccc(CCCC(=O)Oc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate?
The InChIKey is AXFIKMKXGVFGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O5/c1-24-7-14-29(15-8-24)39-34(36)6-4-5-25-9-16-30(17-10-25)40-35-32(26-11-18-28(37-2)19-12-26)21-13-27-23-31(38-3)20-22-33(27)35/h7-23H,4-6H2,1-3H3.
What are the key properties of (4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate?
(4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate has a molecular weight of 532.64 g/mol, XLogP of 8.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate is sourced from PubChem (CID 70016688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).