1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate

C44H50O9 — CID 58512836

IUPAC1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate
SMILESCCCCOC(C)OC(=O)c1ccc(-c2ccc(C(=O)OC(C)OCCCC)c(C(=O)Cc3ccc(Oc4ccc(C)cc4)cc3)c2)cc1C(=O)CC
InChIInChI=1S/C44H50O9/c1-7-10-24-49-30(5)51-43(47)37-22-16-33(27-39(37)41(45)9-3)34-17-23-38(44(48)52-31(6)50-25-11-8-2)40(28-34)42(46)26-32-14-20-36(21-15-32)53-35-18-12-29(4)13-19-35/h12-23,27-28,30-31H,7-11,24-26H2,1-6H3
InChIKeyTUCMWAYLBYPCRL-UHFFFAOYSA-N
MW722.88 g/mol
LogP10.11
Rot. Bonds20

About 1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate

1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate (PubChem CID 58512836) has the molecular formula C44H50O9 and a molecular weight of 722.88 g/mol. Its IUPAC name is 1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate.

Molecular Properties

Compound Name1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate
PubChem CID58512836
Molecular FormulaC44H50O9
Molecular Weight722.88 g/mol
Exact Mass722.35
IUPAC Name1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate
SMILESCCCCOC(C)OC(=O)c1ccc(-c2ccc(C(=O)OC(C)OCCCC)c(C(=O)Cc3ccc(Oc4ccc(C)cc4)cc3)c2)cc1C(=O)CC
InChIInChI=1S/C44H50O9/c1-7-10-24-49-30(5)51-43(47)37-22-16-33(27-39(37)41(45)9-3)34-17-23-38(44(48)52-31(6)50-25-11-8-2)40(28-34)42(46)26-32-14-20-36(21-15-32)53-35-18-12-29(4)13-19-35/h12-23,27-28,30-31H,7-11,24-26H2,1-6H3
InChIKeyTUCMWAYLBYPCRL-UHFFFAOYSA-N
XLogP10.11
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
1-hexoxyethyl 2-ethylbenzoate
CID 121375698
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977
1-(4-methylphenyl)-2-(4-propoxyphenyl)ethanone
CID 143603704
argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid
CID 159498505
1-butoxyethyl 4-prop-2-enoyloxybenzoate
CID 150490967
decane;1-methyl-4-(4-methylphenoxy)benzene;octane
CID 90840251
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid
CID 121375638
bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate
CID 159528146
1-(2-chloro-4-methylphenyl)-2-(4-methylphenyl)ethanone
CID 106861498
1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate
CID 172518223

Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate?
The IUPAC name of 1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate (CID 58512836) is 1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate.
What is the SMILES notation for 1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate?
The canonical SMILES for 1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate is CCCCOC(C)OC(=O)c1ccc(-c2ccc(C(=O)OC(C)OCCCC)c(C(=O)Cc3ccc(Oc4ccc(C)cc4)cc3)c2)cc1C(=O)CC.
What is the InChIKey of 1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate?
The InChIKey is TUCMWAYLBYPCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50O9/c1-7-10-24-49-30(5)51-43(47)37-22-16-33(27-39(37)41(45)9-3)34-17-23-38(44(48)52-31(6)50-25-11-8-2)40(28-34)42(46)26-32-14-20-36(21-15-32)53-35-18-12-29(4)13-19-35/h12-23,27-28,30-31H,7-11,24-26H2,1-6H3.
What are the key properties of 1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate?
1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate has a molecular weight of 722.88 g/mol, XLogP of 10.11, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate is sourced from PubChem (CID 58512836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).