1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one

C30H39ClIN5O3 — CID 66608626

IUPAC1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one
SMILESCC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.CCCOc1nc2ccc(I)cc2c(=O)n1CCC
InChIInChI=1S/C16H22ClN3O.C14H17IN2O2/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h4-7,11-12,21H,8-10H2,1-3H3;5-6,9H,3-4,7-8H2,1-2H3
InChIKeyWABMCAHBNVIPDN-UHFFFAOYSA-N
MW680.03 g/mol
LogP6.54
Rot. Bonds10

About 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one (PubChem CID 66608626) has the molecular formula C30H39ClIN5O3 and a molecular weight of 680.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one
PubChem CID66608626
Molecular FormulaC30H39ClIN5O3
Molecular Weight680.03 g/mol
Exact Mass679.18
IUPAC Name1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one
SMILESCC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.CCCOc1nc2ccc(I)cc2c(=O)n1CCC
InChIInChI=1S/C16H22ClN3O.C14H17IN2O2/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h4-7,11-12,21H,8-10H2,1-3H3;5-6,9H,3-4,7-8H2,1-2H3
InChIKeyWABMCAHBNVIPDN-UHFFFAOYSA-N
XLogP6.54
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.03
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one (CID 66608626) is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one is CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.CCCOc1nc2ccc(I)cc2c(=O)n1CCC.
What is the InChIKey of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one?
The InChIKey is WABMCAHBNVIPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O.C14H17IN2O2/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h4-7,11-12,21H,8-10H2,1-3H3;5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one?
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one has a molecular weight of 680.03 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one is sourced from PubChem (CID 66608626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).