3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate

C43H46O14 — CID 73058419

IUPAC3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate
SMILESCOCOc1cc(C(=O)OCCCOC(=O)c2cc(OCOC)c(OCc3ccc4ccccc4c3)c(OCOC)c2)cc(OCOC)c1OCc1ccccc1
InChIInChI=1S/C43H46O14/c1-46-26-54-36-20-34(21-37(55-27-47-2)40(36)52-24-30-11-6-5-7-12-30)42(44)50-17-10-18-51-43(45)35-22-38(56-28-48-3)41(39(23-35)57-29-49-4)53-25-31-15-16-32-13-8-9-14-33(32)19-31/h5-9,11-16,19-23H,10,17-18,24-29H2,1-4H3
InChIKeyQLHKALSYAQILLX-UHFFFAOYSA-N
MW786.83 g/mol
LogP7.33
Rot. Bonds24

About 3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate

3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate (PubChem CID 73058419) has the molecular formula C43H46O14 and a molecular weight of 786.83 g/mol. Its IUPAC name is 3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate
PubChem CID73058419
Molecular FormulaC43H46O14
Molecular Weight786.83 g/mol
Exact Mass786.29
IUPAC Name3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate
SMILESCOCOc1cc(C(=O)OCCCOC(=O)c2cc(OCOC)c(OCc3ccc4ccccc4c3)c(OCOC)c2)cc(OCOC)c1OCc1ccccc1
InChIInChI=1S/C43H46O14/c1-46-26-54-36-20-34(21-37(55-27-47-2)40(36)52-24-30-11-6-5-7-12-30)42(44)50-17-10-18-51-43(45)35-22-38(56-28-48-3)41(39(23-35)57-29-49-4)53-25-31-15-16-32-13-8-9-14-33(32)19-31/h5-9,11-16,19-23H,10,17-18,24-29H2,1-4H3
InChIKeyQLHKALSYAQILLX-UHFFFAOYSA-N
XLogP7.33
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.83
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoic acid
CID 24899884
3,5,17,19-tetrakis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)-18-phenylmethoxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
CID 73058409
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
propyl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 50923904
3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 132556355
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 141344074
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
3,5-bis(naphthalen-2-ylmethoxy)benzoic acid
CID 170676127
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979
[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 18956599

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate?
The IUPAC name of 3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate (CID 73058419) is 3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate.
What is the SMILES notation for 3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate?
The canonical SMILES for 3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate is COCOc1cc(C(=O)OCCCOC(=O)c2cc(OCOC)c(OCc3ccc4ccccc4c3)c(OCOC)c2)cc(OCOC)c1OCc1ccccc1.
What is the InChIKey of 3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate?
The InChIKey is QLHKALSYAQILLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46O14/c1-46-26-54-36-20-34(21-37(55-27-47-2)40(36)52-24-30-11-6-5-7-12-30)42(44)50-17-10-18-51-43(45)35-22-38(56-28-48-3)41(39(23-35)57-29-49-4)53-25-31-15-16-32-13-8-9-14-33(32)19-31/h5-9,11-16,19-23H,10,17-18,24-29H2,1-4H3.
What are the key properties of 3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate?
3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate has a molecular weight of 786.83 g/mol, XLogP of 7.33, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate is sourced from PubChem (CID 73058419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).