1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea

C33H40Cl2F2N2O2 — CID 19960594

IUPAC1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea
SMILESCC(C)(C)c1cc(CCc2cc(F)cc(F)c2NC(=O)NCC(C)(C)c2ccc(Cl)c(Cl)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H40Cl2F2N2O2/c1-31(2,3)23-13-19(14-24(29(23)40)32(4,5)6)9-10-20-15-22(36)17-27(37)28(20)39-30(41)38-18-33(7,8)21-11-12-25(34)26(35)16-21/h11-17,40H,9-10,18H2,1-8H3,(H2,38,39,41)
InChIKeyQZNVHPNPWREVSK-UHFFFAOYSA-N
MW605.60 g/mol
LogP9.46
Rot. Bonds7

About 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea (PubChem CID 19960594) has the molecular formula C33H40Cl2F2N2O2 and a molecular weight of 605.60 g/mol. Its IUPAC name is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea
PubChem CID19960594
Molecular FormulaC33H40Cl2F2N2O2
Molecular Weight605.60 g/mol
Exact Mass604.24
IUPAC Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea
SMILESCC(C)(C)c1cc(CCc2cc(F)cc(F)c2NC(=O)NCC(C)(C)c2ccc(Cl)c(Cl)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H40Cl2F2N2O2/c1-31(2,3)23-13-19(14-24(29(23)40)32(4,5)6)9-10-20-15-22(36)17-27(37)28(20)39-30(41)38-18-33(7,8)21-11-12-25(34)26(35)16-21/h11-17,40H,9-10,18H2,1-8H3,(H2,38,39,41)
InChIKeyQZNVHPNPWREVSK-UHFFFAOYSA-N
XLogP9.46
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.60
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea?
The IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea (CID 19960594) is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea.
What is the SMILES notation for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea?
The canonical SMILES for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea is CC(C)(C)c1cc(CCc2cc(F)cc(F)c2NC(=O)NCC(C)(C)c2ccc(Cl)c(Cl)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea?
The InChIKey is QZNVHPNPWREVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2F2N2O2/c1-31(2,3)23-13-19(14-24(29(23)40)32(4,5)6)9-10-20-15-22(36)17-27(37)28(20)39-30(41)38-18-33(7,8)21-11-12-25(34)26(35)16-21/h11-17,40H,9-10,18H2,1-8H3,(H2,38,39,41).
What are the key properties of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea?
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea has a molecular weight of 605.60 g/mol, XLogP of 9.46, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea is sourced from PubChem (CID 19960594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).