CID 174713634

C24H29O5Sn — CID 174713634

IUPAC—
SMILESC[Sn](C)CC(c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)C1(O)CCCCC1
InChIInChI=1S/C22H23O5.2CH3.Sn/c1-15(22(24)11-3-2-4-12-22)16-5-8-18(9-6-16)27-21(23)17-7-10-19-20(13-17)26-14-25-19;;;/h5-10,13,15,24H,1-4,11-12,14H2;2*1H3;
InChIKeyILJVYZIKMUVPTM-UHFFFAOYSA-N
MW516.20 g/mol
LogP5.17
Rot. Bonds6

About CID 174713634

CID 174713634 (PubChem CID 174713634) has the molecular formula C24H29O5Sn and a molecular weight of 516.20 g/mol.

Molecular Properties

Compound NameCID 174713634
PubChem CID174713634
Molecular FormulaC24H29O5Sn
Molecular Weight516.20 g/mol
Exact Mass517.10
IUPAC Name—
SMILESC[Sn](C)CC(c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)C1(O)CCCCC1
InChIInChI=1S/C22H23O5.2CH3.Sn/c1-15(22(24)11-3-2-4-12-22)16-5-8-18(9-6-16)27-21(23)17-7-10-19-20(13-17)26-14-25-19;;;/h5-10,13,15,24H,1-4,11-12,14H2;2*1H3;
InChIKeyILJVYZIKMUVPTM-UHFFFAOYSA-N
XLogP5.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.20
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride
CID 56955395
[4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 69422151
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3552589
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate
CID 142694539
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012958
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;molecular hydrogen
CID 169430824
(4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55364102
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 4826965
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903

Frequently Asked Questions

What is the IUPAC name of CID 174713634?
The IUPAC name of CID 174713634 (CID 174713634) is not available.
What is the SMILES notation for CID 174713634?
The canonical SMILES for CID 174713634 is C[Sn](C)CC(c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)C1(O)CCCCC1.
What is the InChIKey of CID 174713634?
The InChIKey is ILJVYZIKMUVPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O5.2CH3.Sn/c1-15(22(24)11-3-2-4-12-22)16-5-8-18(9-6-16)27-21(23)17-7-10-19-20(13-17)26-14-25-19;;;/h5-10,13,15,24H,1-4,11-12,14H2;2*1H3;.
What are the key properties of CID 174713634?
CID 174713634 has a molecular weight of 516.20 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174713634 is sourced from PubChem (CID 174713634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).