CID 98399642

C31H45NO7 — CID 98399642

IUPAC—
SMILESCCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@H]32)cc1
InChIInChI=1S/C31H45NO7/c1-2-3-4-5-12-21-34-23-15-13-22(14-16-23)32-28(33)26-24-25(37-30(36-24)17-8-6-9-18-30)27-29(35-26)39-31(38-27)19-10-7-11-20-31/h13-16,24-27,29H,2-12,17-21H2,1H3,(H,32,33)/t24-,25+,26-,27-,29+/m1/s1
InChIKeyRLUWEDUUYKGLSD-DBDYDPBISA-N
MW543.70 g/mol
LogP6.22
Rot. Bonds9

About CID 98399642

CID 98399642 (PubChem CID 98399642) has the molecular formula C31H45NO7 and a molecular weight of 543.70 g/mol.

Molecular Properties

Compound NameCID 98399642
PubChem CID98399642
Molecular FormulaC31H45NO7
Molecular Weight543.70 g/mol
Exact Mass543.32
IUPAC Name—
SMILESCCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@H]32)cc1
InChIInChI=1S/C31H45NO7/c1-2-3-4-5-12-21-34-23-15-13-22(14-16-23)32-28(33)26-24-25(37-30(36-24)17-8-6-9-18-30)27-29(35-26)39-31(38-27)19-10-7-11-20-31/h13-16,24-27,29H,2-12,17-21H2,1H3,(H,32,33)/t24-,25+,26-,27-,29+/m1/s1
InChIKeyRLUWEDUUYKGLSD-DBDYDPBISA-N
XLogP6.22
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 100849619
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CID 163072868
(1S,2S,6R,8R,9S)-N-(4-heptoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 163052767
CID 21206001
CID 21206001
CID 2265261
CID 2265261
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-(2-pentoxyphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124772160
N-(4-butoxyphenyl)-1-methoxycyclohexane-1-carboxamide
CID 100703561
2-[(4-decoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 56970029
N-(4-butoxyphenyl)-1-ethoxycyclohexane-1-carboxamide
CID 100730341
1-acetyl-N-(4-hexoxyphenyl)piperidine-4-carboxamide
CID 108792203
(1S,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7165511

Frequently Asked Questions

What is the IUPAC name of CID 98399642?
The IUPAC name of CID 98399642 (CID 98399642) is not available.
What is the SMILES notation for CID 98399642?
The canonical SMILES for CID 98399642 is CCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@H]32)cc1.
What is the InChIKey of CID 98399642?
The InChIKey is RLUWEDUUYKGLSD-DBDYDPBISA-N. The full InChI is InChI=1S/C31H45NO7/c1-2-3-4-5-12-21-34-23-15-13-22(14-16-23)32-28(33)26-24-25(37-30(36-24)17-8-6-9-18-30)27-29(35-26)39-31(38-27)19-10-7-11-20-31/h13-16,24-27,29H,2-12,17-21H2,1H3,(H,32,33)/t24-,25+,26-,27-,29+/m1/s1.
What are the key properties of CID 98399642?
CID 98399642 has a molecular weight of 543.70 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98399642 is sourced from PubChem (CID 98399642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).