CID 102277743

C53H80NO5 — CID 102277743

IUPAC—
SMILESCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc([C@]3(C)CC[C@@](C)(c4ccc(OCCCCCCCCCCCCCC)cc4)N3[O])cc2)cc1
InChIInChI=1S/C53H80NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-43-57-48-35-33-47(34-36-48)53(4)42-41-52(3,54(53)56)46-31-29-45(30-32-46)51(55)59-50-39-37-49(38-40-50)58-44-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-40H,5-28,41-44H2,1-4H3/t52-,53-/m0/s1
InChIKeyAIIRKSLHYLPIGN-BNLBYEDMSA-N
MW811.22 g/mol
LogP15.64
Rot. Bonds32

About CID 102277743

CID 102277743 (PubChem CID 102277743) has the molecular formula C53H80NO5 and a molecular weight of 811.22 g/mol.

Molecular Properties

Compound NameCID 102277743
PubChem CID102277743
Molecular FormulaC53H80NO5
Molecular Weight811.22 g/mol
Exact Mass810.60
IUPAC Name—
SMILESCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc([C@]3(C)CC[C@@](C)(c4ccc(OCCCCCCCCCCCCCC)cc4)N3[O])cc2)cc1
InChIInChI=1S/C53H80NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-43-57-48-35-33-47(34-36-48)53(4)42-41-52(3,54(53)56)46-31-29-45(30-32-46)51(55)59-50-39-37-49(38-40-50)58-44-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-40H,5-28,41-44H2,1-4H3/t52-,53-/m0/s1
InChIKeyAIIRKSLHYLPIGN-BNLBYEDMSA-N
XLogP15.64
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.22
LogP ≤ 515.64
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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[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
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[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
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[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of CID 102277743?
The IUPAC name of CID 102277743 (CID 102277743) is not available.
What is the SMILES notation for CID 102277743?
The canonical SMILES for CID 102277743 is CCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc([C@]3(C)CC[C@@](C)(c4ccc(OCCCCCCCCCCCCCC)cc4)N3[O])cc2)cc1.
What is the InChIKey of CID 102277743?
The InChIKey is AIIRKSLHYLPIGN-BNLBYEDMSA-N. The full InChI is InChI=1S/C53H80NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-43-57-48-35-33-47(34-36-48)53(4)42-41-52(3,54(53)56)46-31-29-45(30-32-46)51(55)59-50-39-37-49(38-40-50)58-44-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-40H,5-28,41-44H2,1-4H3/t52-,53-/m0/s1.
What are the key properties of CID 102277743?
CID 102277743 has a molecular weight of 811.22 g/mol, XLogP of 15.64, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102277743 is sourced from PubChem (CID 102277743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).