CID 102419919

C56H76NO7 — CID 102419919

IUPAC—
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc([C@]3(C)CC[C@@](C)(c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)N3[O])cc2)cc1
InChIInChI=1S/C56H76NO7/c1-5-7-9-11-13-15-17-19-21-23-43-61-49-33-25-45(26-34-49)53(58)63-51-37-29-47(30-38-51)55(3)41-42-56(4,57(55)60)48-31-39-52(40-32-48)64-54(59)46-27-35-50(36-28-46)62-44-24-22-20-18-16-14-12-10-8-6-2/h25-40H,5-24,41-44H2,1-4H3/t55-,56-/m0/s1
InChIKeyRRSWCLHYBOVCEA-ATMVKLMESA-N
MW875.22 g/mol
LogP15.30
Rot. Bonds30

About CID 102419919

CID 102419919 (PubChem CID 102419919) has the molecular formula C56H76NO7 and a molecular weight of 875.22 g/mol.

Molecular Properties

Compound NameCID 102419919
PubChem CID102419919
Molecular FormulaC56H76NO7
Molecular Weight875.22 g/mol
Exact Mass874.56
IUPAC Name—
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc([C@]3(C)CC[C@@](C)(c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)N3[O])cc2)cc1
InChIInChI=1S/C56H76NO7/c1-5-7-9-11-13-15-17-19-21-23-43-61-49-33-25-45(26-34-49)53(58)63-51-37-29-47(30-38-51)55(3)41-42-56(4,57(55)60)48-31-39-52(40-32-48)64-54(59)46-27-35-50(36-28-46)62-44-24-22-20-18-16-14-12-10-8-6-2/h25-40H,5-24,41-44H2,1-4H3/t55-,56-/m0/s1
InChIKeyRRSWCLHYBOVCEA-ATMVKLMESA-N
XLogP15.30
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.22
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 102419919 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 102074904
CID 102074904
CID 102277743
CID 102277743
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008

Frequently Asked Questions

What is the IUPAC name of CID 102419919?
The IUPAC name of CID 102419919 (CID 102419919) is not available.
What is the SMILES notation for CID 102419919?
The canonical SMILES for CID 102419919 is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc([C@]3(C)CC[C@@](C)(c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)N3[O])cc2)cc1.
What is the InChIKey of CID 102419919?
The InChIKey is RRSWCLHYBOVCEA-ATMVKLMESA-N. The full InChI is InChI=1S/C56H76NO7/c1-5-7-9-11-13-15-17-19-21-23-43-61-49-33-25-45(26-34-49)53(58)63-51-37-29-47(30-38-51)55(3)41-42-56(4,57(55)60)48-31-39-52(40-32-48)64-54(59)46-27-35-50(36-28-46)62-44-24-22-20-18-16-14-12-10-8-6-2/h25-40H,5-24,41-44H2,1-4H3/t55-,56-/m0/s1.
What are the key properties of CID 102419919?
CID 102419919 has a molecular weight of 875.22 g/mol, XLogP of 15.30, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102419919 is sourced from PubChem (CID 102419919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).