CID 102074904

C51H76NO5 — CID 102074904

IUPAC—
SMILESCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc([C@@]3(C)CC[C@](C)(c4ccc(OCCCCCCCCCCCCC)cc4)N3[O])cc2)cc1
InChIInChI=1S/C51H76NO5/c1-5-7-9-11-13-15-17-19-21-23-25-41-55-46-33-31-45(32-34-46)51(4)40-39-50(3,52(51)54)44-29-27-43(28-30-44)49(53)57-48-37-35-47(36-38-48)56-42-26-24-22-20-18-16-14-12-10-8-6-2/h27-38H,5-26,39-42H2,1-4H3/t50-,51-/m1/s1
InChIKeyRQVKETGSYGZLIW-IKLFXBHTSA-N
MW783.17 g/mol
LogP14.86
Rot. Bonds30

About CID 102074904

CID 102074904 (PubChem CID 102074904) has the molecular formula C51H76NO5 and a molecular weight of 783.17 g/mol.

Molecular Properties

Compound NameCID 102074904
PubChem CID102074904
Molecular FormulaC51H76NO5
Molecular Weight783.17 g/mol
Exact Mass782.57
IUPAC Name—
SMILESCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc([C@@]3(C)CC[C@](C)(c4ccc(OCCCCCCCCCCCCC)cc4)N3[O])cc2)cc1
InChIInChI=1S/C51H76NO5/c1-5-7-9-11-13-15-17-19-21-23-25-41-55-46-33-31-45(32-34-46)51(4)40-39-50(3,52(51)54)44-29-27-43(28-30-44)49(53)57-48-37-35-47(36-38-48)56-42-26-24-22-20-18-16-14-12-10-8-6-2/h27-38H,5-26,39-42H2,1-4H3/t50-,51-/m1/s1
InChIKeyRQVKETGSYGZLIW-IKLFXBHTSA-N
XLogP14.86
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.17
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(4-butoxyphenyl) 4-undecoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of CID 102074904?
The IUPAC name of CID 102074904 (CID 102074904) is not available.
What is the SMILES notation for CID 102074904?
The canonical SMILES for CID 102074904 is CCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc([C@@]3(C)CC[C@](C)(c4ccc(OCCCCCCCCCCCCC)cc4)N3[O])cc2)cc1.
What is the InChIKey of CID 102074904?
The InChIKey is RQVKETGSYGZLIW-IKLFXBHTSA-N. The full InChI is InChI=1S/C51H76NO5/c1-5-7-9-11-13-15-17-19-21-23-25-41-55-46-33-31-45(32-34-46)51(4)40-39-50(3,52(51)54)44-29-27-43(28-30-44)49(53)57-48-37-35-47(36-38-48)56-42-26-24-22-20-18-16-14-12-10-8-6-2/h27-38H,5-26,39-42H2,1-4H3/t50-,51-/m1/s1.
What are the key properties of CID 102074904?
CID 102074904 has a molecular weight of 783.17 g/mol, XLogP of 14.86, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102074904 is sourced from PubChem (CID 102074904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).