1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea

C30H34F2N2O2 — CID 88613036

IUPAC1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
SMILESCc1cc(O)c(C(C)(C)C)cc1CN(C(=O)Nc1ccc(F)cc1F)C1CCCc2ccccc2C1
InChIInChI=1S/C30H34F2N2O2/c1-19-14-28(35)25(30(2,3)4)16-22(19)18-34(29(36)33-27-13-12-23(31)17-26(27)32)24-11-7-10-20-8-5-6-9-21(20)15-24/h5-6,8-9,12-14,16-17,24,35H,7,10-11,15,18H2,1-4H3,(H,33,36)
InChIKeyPKTZYBLLRGYSPZ-UHFFFAOYSA-N
MW492.61 g/mol
LogP7.26
Rot. Bonds4

About 1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea

1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea (PubChem CID 88613036) has the molecular formula C30H34F2N2O2 and a molecular weight of 492.61 g/mol. Its IUPAC name is 1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea.

Molecular Properties

Compound Name1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
PubChem CID88613036
Molecular FormulaC30H34F2N2O2
Molecular Weight492.61 g/mol
Exact Mass492.26
IUPAC Name1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
SMILESCc1cc(O)c(C(C)(C)C)cc1CN(C(=O)Nc1ccc(F)cc1F)C1CCCc2ccccc2C1
InChIInChI=1S/C30H34F2N2O2/c1-19-14-28(35)25(30(2,3)4)16-22(19)18-34(29(36)33-27-13-12-23(31)17-26(27)32)24-11-7-10-20-8-5-6-9-21(20)15-24/h5-6,8-9,12-14,16-17,24,35H,7,10-11,15,18H2,1-4H3,(H,33,36)
InChIKeyPKTZYBLLRGYSPZ-UHFFFAOYSA-N
XLogP7.26
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The IUPAC name of 1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea (CID 88613036) is 1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea.
What is the SMILES notation for 1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The canonical SMILES for 1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea is Cc1cc(O)c(C(C)(C)C)cc1CN(C(=O)Nc1ccc(F)cc1F)C1CCCc2ccccc2C1.
What is the InChIKey of 1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The InChIKey is PKTZYBLLRGYSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O2/c1-19-14-28(35)25(30(2,3)4)16-22(19)18-34(29(36)33-27-13-12-23(31)17-26(27)32)24-11-7-10-20-8-5-6-9-21(20)15-24/h5-6,8-9,12-14,16-17,24,35H,7,10-11,15,18H2,1-4H3,(H,33,36).
What are the key properties of 1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea has a molecular weight of 492.61 g/mol, XLogP of 7.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea is sourced from PubChem (CID 88613036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).