[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate

C35H37NO7 — CID 121446174

IUPAC[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)c(OCCCN)c1
InChIInChI=1S/C35H37NO7/c1-3-4-5-22-40-31-19-20-32(33(24-31)41-23-6-21-36)35(38)43-30-17-9-26(10-18-30)25-7-15-29(16-8-25)42-34(37)27-11-13-28(39-2)14-12-27/h7-20,24H,3-6,21-23,36H2,1-2H3
InChIKeyKLQVECDNABVOOC-UHFFFAOYSA-N
MW583.68 g/mol
LogP7.10
Rot. Bonds15

About [4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate

[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate (PubChem CID 121446174) has the molecular formula C35H37NO7 and a molecular weight of 583.68 g/mol. Its IUPAC name is [4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate.

Molecular Properties

Compound Name[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate
PubChem CID121446174
Molecular FormulaC35H37NO7
Molecular Weight583.68 g/mol
Exact Mass583.26
IUPAC Name[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)c(OCCCN)c1
InChIInChI=1S/C35H37NO7/c1-3-4-5-22-40-31-19-20-32(33(24-31)41-23-6-21-36)35(38)43-30-17-9-26(10-18-30)25-7-15-29(16-8-25)42-34(37)27-11-13-28(39-2)14-12-27/h7-20,24H,3-6,21-23,36H2,1-2H3
InChIKeyKLQVECDNABVOOC-UHFFFAOYSA-N
XLogP7.10
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate
CID 101087849
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
CID 170667713
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
[4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate
CID 121446179
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate?
The IUPAC name of [4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate (CID 121446174) is [4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate.
What is the SMILES notation for [4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate?
The canonical SMILES for [4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)c(OCCCN)c1.
What is the InChIKey of [4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate?
The InChIKey is KLQVECDNABVOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO7/c1-3-4-5-22-40-31-19-20-32(33(24-31)41-23-6-21-36)35(38)43-30-17-9-26(10-18-30)25-7-15-29(16-8-25)42-34(37)27-11-13-28(39-2)14-12-27/h7-20,24H,3-6,21-23,36H2,1-2H3.
What are the key properties of [4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate?
[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate has a molecular weight of 583.68 g/mol, XLogP of 7.10, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate is sourced from PubChem (CID 121446174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).