2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate

C52H56N2O6 — CID 11072831

IUPAC2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate
SMILESCc1ccc(N(c2ccc(CCC(=O)OCCO)cc2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)OCCO)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1C
InChIInChI=1S/C52H56N2O6/c1-35-7-17-47(33-37(35)3)53(45-19-9-41(10-20-45)13-25-51(57)59-29-27-55)49-23-15-43(31-39(49)5)44-16-24-50(40(6)32-44)54(48-18-8-36(2)38(4)34-48)46-21-11-42(12-22-46)14-26-52(58)60-30-28-56/h7-12,15-24,31-34,55-56H,13-14,25-30H2,1-6H3
InChIKeyNAAXLFSYHNZUNW-UHFFFAOYSA-N
MW805.03 g/mol
LogP11.08
Rot. Bonds17

About 2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate

2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate (PubChem CID 11072831) has the molecular formula C52H56N2O6 and a molecular weight of 805.03 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate
PubChem CID11072831
Molecular FormulaC52H56N2O6
Molecular Weight805.03 g/mol
Exact Mass804.41
IUPAC Name2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate
SMILESCc1ccc(N(c2ccc(CCC(=O)OCCO)cc2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)OCCO)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1C
InChIInChI=1S/C52H56N2O6/c1-35-7-17-47(33-37(35)3)53(45-19-9-41(10-20-45)13-25-51(57)59-29-27-55)49-23-15-43(31-39(49)5)44-16-24-50(40(6)32-44)54(48-18-8-36(2)38(4)34-48)46-21-11-42(12-22-46)14-26-52(58)60-30-28-56/h7-12,15-24,31-34,55-56H,13-14,25-30H2,1-6H3
InChIKeyNAAXLFSYHNZUNW-UHFFFAOYSA-N
XLogP11.08
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.03
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate?
The IUPAC name of 2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate (CID 11072831) is 2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate.
What is the SMILES notation for 2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate?
The canonical SMILES for 2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate is Cc1ccc(N(c2ccc(CCC(=O)OCCO)cc2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)OCCO)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1C.
What is the InChIKey of 2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate?
The InChIKey is NAAXLFSYHNZUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N2O6/c1-35-7-17-47(33-37(35)3)53(45-19-9-41(10-20-45)13-25-51(57)59-29-27-55)49-23-15-43(31-39(49)5)44-16-24-50(40(6)32-44)54(48-18-8-36(2)38(4)34-48)46-21-11-42(12-22-46)14-26-52(58)60-30-28-56/h7-12,15-24,31-34,55-56H,13-14,25-30H2,1-6H3.
What are the key properties of 2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate?
2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate has a molecular weight of 805.03 g/mol, XLogP of 11.08, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-hydroxyethoxy)-3-oxopropyl]anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate is sourced from PubChem (CID 11072831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).