2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid

C43H66N2O8 — CID 146333454

IUPAC2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid
SMILESCCCCCC(CCCCCC(CCCCCCC(CCCCCCC(C)C(=O)O)C(=O)O)C(=O)Nc1cccc(O)c1)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C43H66N2O8/c1-3-4-10-20-33(40(48)44-36-26-17-28-38(46)30-36)22-15-9-16-23-34(41(49)45-37-27-18-29-39(47)31-37)21-12-7-8-14-25-35(43(52)53)24-13-6-5-11-19-32(2)42(50)51/h17-18,26-35,46-47H,3-16,19-25H2,1-2H3,(H,44,48)(H,45,49)(H,50,51)(H,52,53)
InChIKeyFFMXPYBSROHGJW-UHFFFAOYSA-N
MW739.01 g/mol
LogP10.54
Rot. Bonds30

About 2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid

2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid (PubChem CID 146333454) has the molecular formula C43H66N2O8 and a molecular weight of 739.01 g/mol. Its IUPAC name is 2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid.

Molecular Properties

Compound Name2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid
PubChem CID146333454
Molecular FormulaC43H66N2O8
Molecular Weight739.01 g/mol
Exact Mass738.48
IUPAC Name2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid
SMILESCCCCCC(CCCCCC(CCCCCCC(CCCCCCC(C)C(=O)O)C(=O)O)C(=O)Nc1cccc(O)c1)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C43H66N2O8/c1-3-4-10-20-33(40(48)44-36-26-17-28-38(46)30-36)22-15-9-16-23-34(41(49)45-37-27-18-29-39(47)31-37)21-12-7-8-14-25-35(43(52)53)24-13-6-5-11-19-32(2)42(50)51/h17-18,26-35,46-47H,3-16,19-25H2,1-2H3,(H,44,48)(H,45,49)(H,50,51)(H,52,53)
InChIKeyFFMXPYBSROHGJW-UHFFFAOYSA-N
XLogP10.54
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.01
LogP ≤ 510.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid?
The IUPAC name of 2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid (CID 146333454) is 2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid.
What is the SMILES notation for 2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid?
The canonical SMILES for 2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid is CCCCCC(CCCCCC(CCCCCCC(CCCCCCC(C)C(=O)O)C(=O)O)C(=O)Nc1cccc(O)c1)C(=O)Nc1cccc(O)c1.
What is the InChIKey of 2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid?
The InChIKey is FFMXPYBSROHGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N2O8/c1-3-4-10-20-33(40(48)44-36-26-17-28-38(46)30-36)22-15-9-16-23-34(41(49)45-37-27-18-29-39(47)31-37)21-12-7-8-14-25-35(43(52)53)24-13-6-5-11-19-32(2)42(50)51/h17-18,26-35,46-47H,3-16,19-25H2,1-2H3,(H,44,48)(H,45,49)(H,50,51)(H,52,53).
What are the key properties of 2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid?
2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid has a molecular weight of 739.01 g/mol, XLogP of 10.54, 30 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,13-bis[(3-hydroxyphenyl)carbamoyl]octadecyl]-9-methyldecanedioic acid is sourced from PubChem (CID 146333454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).