CID 139190869

C22H27NO4 — CID 139190869

IUPAC—
SMILESCC1=Nc2ccccc2[C@]2(O1)OC1(CCCCC1)C1(CCCCC1)OC2=O
InChIInChI=1S/C22H27NO4/c1-16-23-18-11-5-4-10-17(18)22(25-16)19(24)26-20(12-6-2-7-13-20)21(27-22)14-8-3-9-15-21/h4-5,10-11H,2-3,6-9,12-15H2,1H3/t22-/m0/s1
InChIKeyTUFLMTCECRIFFL-QFIPXVFZSA-N
MW369.46 g/mol
LogP4.90
Rot. Bonds

About CID 139190869

CID 139190869 (PubChem CID 139190869) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol.

Molecular Properties

Compound NameCID 139190869
PubChem CID139190869
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name—
SMILESCC1=Nc2ccccc2[C@]2(O1)OC1(CCCCC1)C1(CCCCC1)OC2=O
InChIInChI=1S/C22H27NO4/c1-16-23-18-11-5-4-10-17(18)22(25-16)19(24)26-20(12-6-2-7-13-20)21(27-22)14-8-3-9-15-21/h4-5,10-11H,2-3,6-9,12-15H2,1H3/t22-/m0/s1
InChIKeyTUFLMTCECRIFFL-QFIPXVFZSA-N
XLogP4.90
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 57409168
CID 57409168
methyl 2-methoxy-4H-3,1-benzoxazine-4-carboxylate
CID 177634250

Frequently Asked Questions

What is the IUPAC name of CID 139190869?
The IUPAC name of CID 139190869 (CID 139190869) is not available.
What is the SMILES notation for CID 139190869?
The canonical SMILES for CID 139190869 is CC1=Nc2ccccc2[C@]2(O1)OC1(CCCCC1)C1(CCCCC1)OC2=O.
What is the InChIKey of CID 139190869?
The InChIKey is TUFLMTCECRIFFL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27NO4/c1-16-23-18-11-5-4-10-17(18)22(25-16)19(24)26-20(12-6-2-7-13-20)21(27-22)14-8-3-9-15-21/h4-5,10-11H,2-3,6-9,12-15H2,1H3/t22-/m0/s1.
What are the key properties of CID 139190869?
CID 139190869 has a molecular weight of 369.46 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139190869 is sourced from PubChem (CID 139190869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).