CID 102302475

C33H49N2O3 — CID 102302475

IUPAC—
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)N(C)C3CC(C)(C)N([O])C(C)(C)C3)cc2)cc1
InChIInChI=1S/C33H49N2O3/c1-7-8-9-10-11-12-13-14-23-38-30-21-19-27(20-22-30)26-15-17-28(18-16-26)31(36)34(6)29-24-32(2,3)35(37)33(4,5)25-29/h15-22,29H,7-14,23-25H2,1-6H3
InChIKeyMKLMWEAOMLALLG-UHFFFAOYSA-N
MW521.77 g/mol
LogP8.31
Rot. Bonds13

About CID 102302475

CID 102302475 (PubChem CID 102302475) has the molecular formula C33H49N2O3 and a molecular weight of 521.77 g/mol.

Molecular Properties

Compound NameCID 102302475
PubChem CID102302475
Molecular FormulaC33H49N2O3
Molecular Weight521.77 g/mol
Exact Mass521.37
IUPAC Name—
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)N(C)C3CC(C)(C)N([O])C(C)(C)C3)cc2)cc1
InChIInChI=1S/C33H49N2O3/c1-7-8-9-10-11-12-13-14-23-38-30-21-19-27(20-22-30)26-15-17-28(18-16-26)31(36)34(6)29-24-32(2,3)35(37)33(4,5)25-29/h15-22,29H,7-14,23-25H2,1-6H3
InChIKeyMKLMWEAOMLALLG-UHFFFAOYSA-N
XLogP8.31
TPSA52.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-heptoxy-4-(4-heptoxyphenyl)benzene
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1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
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[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
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CID 132542972

Frequently Asked Questions

What is the IUPAC name of CID 102302475?
The IUPAC name of CID 102302475 (CID 102302475) is not available.
What is the SMILES notation for CID 102302475?
The canonical SMILES for CID 102302475 is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)N(C)C3CC(C)(C)N([O])C(C)(C)C3)cc2)cc1.
What is the InChIKey of CID 102302475?
The InChIKey is MKLMWEAOMLALLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N2O3/c1-7-8-9-10-11-12-13-14-23-38-30-21-19-27(20-22-30)26-15-17-28(18-16-26)31(36)34(6)29-24-32(2,3)35(37)33(4,5)25-29/h15-22,29H,7-14,23-25H2,1-6H3.
What are the key properties of CID 102302475?
CID 102302475 has a molecular weight of 521.77 g/mol, XLogP of 8.31, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102302475 is sourced from PubChem (CID 102302475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).