CID 67076965

C46H53ClNO6Si — CID 67076965

IUPAC—
SMILESCC(C)(C)OC(=O)NC(CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl)(C(O)CO[Si](c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H53ClNO6Si/c1-44(2,3)46(48-43(50)54-45(4,5)6,42(49)33-52-55(39-23-12-8-13-24-39)40-25-14-9-15-26-40)29-17-20-35-27-28-38(31-41(35)47)53-37-22-16-21-36(30-37)51-32-34-18-10-7-11-19-34/h7-16,18-19,21-28,30-31,42,49H,17,20,29,32-33H2,1-6H3,(H,48,50)
InChIKeyPATXQYDKEICWNS-UHFFFAOYSA-N
MW779.47 g/mol
LogP9.53
Rot. Bonds16

About CID 67076965

CID 67076965 (PubChem CID 67076965) has the molecular formula C46H53ClNO6Si and a molecular weight of 779.47 g/mol.

Molecular Properties

Compound NameCID 67076965
PubChem CID67076965
Molecular FormulaC46H53ClNO6Si
Molecular Weight779.47 g/mol
Exact Mass778.33
IUPAC Name—
SMILESCC(C)(C)OC(=O)NC(CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl)(C(O)CO[Si](c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H53ClNO6Si/c1-44(2,3)46(48-43(50)54-45(4,5)6,42(49)33-52-55(39-23-12-8-13-24-39)40-25-14-9-15-26-40)29-17-20-35-27-28-38(31-41(35)47)53-37-22-16-21-36(30-37)51-32-34-18-10-7-11-19-34/h7-16,18-19,21-28,30-31,42,49H,17,20,29,32-33H2,1-6H3,(H,48,50)
InChIKeyPATXQYDKEICWNS-UHFFFAOYSA-N
XLogP9.53
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.47
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate
CID 59837309
5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 142674094
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol
CID 10275107
tert-butyl N-[7-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-4-(hydroxymethyl)hept-2-en-4-yl]carbamate
CID 91004743
tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate
CID 137328782
tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate
CID 58022577
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
methyl 2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-2-(hydroxymethyl)pent-4-ynoate
CID 23078193
2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol
CID 10118339
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446

Frequently Asked Questions

What is the IUPAC name of CID 67076965?
The IUPAC name of CID 67076965 (CID 67076965) is not available.
What is the SMILES notation for CID 67076965?
The canonical SMILES for CID 67076965 is CC(C)(C)OC(=O)NC(CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl)(C(O)CO[Si](c1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of CID 67076965?
The InChIKey is PATXQYDKEICWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClNO6Si/c1-44(2,3)46(48-43(50)54-45(4,5)6,42(49)33-52-55(39-23-12-8-13-24-39)40-25-14-9-15-26-40)29-17-20-35-27-28-38(31-41(35)47)53-37-22-16-21-36(30-37)51-32-34-18-10-7-11-19-34/h7-16,18-19,21-28,30-31,42,49H,17,20,29,32-33H2,1-6H3,(H,48,50).
What are the key properties of CID 67076965?
CID 67076965 has a molecular weight of 779.47 g/mol, XLogP of 9.53, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67076965 is sourced from PubChem (CID 67076965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).