CID 70397634

C30H40ClN2O3Si — CID 70397634

IUPAC—
SMILESCCCC=CC1(C)N(Cc2ccc(-c3ccccc3C(=O)OC)cc2)C(C(C)(C)C)=C(Cl)N1O[Si](C)C
InChIInChI=1S/C30H40ClN2O3Si/c1-9-10-13-20-30(5)32(26(29(2,3)4)27(31)33(30)36-37(7)8)21-22-16-18-23(19-17-22)24-14-11-12-15-25(24)28(34)35-6/h11-20H,9-10,21H2,1-8H3
InChIKeyACTHKDUFERFWAS-UHFFFAOYSA-N
MW540.20 g/mol
LogP7.97
Rot. Bonds9

About CID 70397634

CID 70397634 (PubChem CID 70397634) has the molecular formula C30H40ClN2O3Si and a molecular weight of 540.20 g/mol.

Molecular Properties

Compound NameCID 70397634
PubChem CID70397634
Molecular FormulaC30H40ClN2O3Si
Molecular Weight540.20 g/mol
Exact Mass539.25
IUPAC Name—
SMILESCCCC=CC1(C)N(Cc2ccc(-c3ccccc3C(=O)OC)cc2)C(C(C)(C)C)=C(Cl)N1O[Si](C)C
InChIInChI=1S/C30H40ClN2O3Si/c1-9-10-13-20-30(5)32(26(29(2,3)4)27(31)33(30)36-37(7)8)21-22-16-18-23(19-17-22)24-14-11-12-15-25(24)28(34)35-6/h11-20H,9-10,21H2,1-8H3
InChIKeyACTHKDUFERFWAS-UHFFFAOYSA-N
XLogP7.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.20
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
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tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate
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methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate
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methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate
CID 98076714
tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate
CID 19815392
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
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methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate
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methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate
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ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of CID 70397634?
The IUPAC name of CID 70397634 (CID 70397634) is not available.
What is the SMILES notation for CID 70397634?
The canonical SMILES for CID 70397634 is CCCC=CC1(C)N(Cc2ccc(-c3ccccc3C(=O)OC)cc2)C(C(C)(C)C)=C(Cl)N1O[Si](C)C.
What is the InChIKey of CID 70397634?
The InChIKey is ACTHKDUFERFWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN2O3Si/c1-9-10-13-20-30(5)32(26(29(2,3)4)27(31)33(30)36-37(7)8)21-22-16-18-23(19-17-22)24-14-11-12-15-25(24)28(34)35-6/h11-20H,9-10,21H2,1-8H3.
What are the key properties of CID 70397634?
CID 70397634 has a molecular weight of 540.20 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70397634 is sourced from PubChem (CID 70397634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).