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

C33H40F2N2O2 — CID 88613035

IUPAC1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
SMILESCC(C)(C)c1cc(CN(C(=O)Nc2ccc(F)cc2F)C2CCCc3ccccc3C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H40F2N2O2/c1-32(2,3)26-16-21(17-27(30(26)38)33(4,5)6)20-37(31(39)36-29-15-14-24(34)19-28(29)35)25-13-9-12-22-10-7-8-11-23(22)18-25/h7-8,10-11,14-17,19,25,38H,9,12-13,18,20H2,1-6H3,(H,36,39)
InChIKeyQQJHWHJNIJBCAX-UHFFFAOYSA-N
MW534.69 g/mol
LogP8.25
Rot. Bonds4

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

1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea (PubChem CID 88613035) has the molecular formula C33H40F2N2O2 and a molecular weight of 534.69 g/mol. Its IUPAC name is 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea.

Molecular Properties

Compound Name1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
PubChem CID88613035
Molecular FormulaC33H40F2N2O2
Molecular Weight534.69 g/mol
Exact Mass534.31
IUPAC Name1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
SMILESCC(C)(C)c1cc(CN(C(=O)Nc2ccc(F)cc2F)C2CCCc3ccccc3C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H40F2N2O2/c1-32(2,3)26-16-21(17-27(30(26)38)33(4,5)6)20-37(31(39)36-29-15-14-24(34)19-28(29)35)25-13-9-12-22-10-7-8-11-23(22)18-25/h7-8,10-11,14-17,19,25,38H,9,12-13,18,20H2,1-6H3,(H,36,39)
InChIKeyQQJHWHJNIJBCAX-UHFFFAOYSA-N
XLogP8.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea with MolForge

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Related Compounds

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
1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
CID 70370290
1-cyclopropyl-3-(2,4-difluorophenyl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]urea
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1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960650
N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060060
1-(2,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 24819108
1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea
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3-(2,4-difluorophenyl)-1-ethyl-1-piperidin-4-ylurea
CID 60805584
2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4574944
N'-cyclohexyl-N-(2,4-difluorophenyl)-N'-methyloxamide
CID 108503869
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CID 59058079
2-[[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]amino]-N,N-dimethylbenzamide
CID 51118701

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The IUPAC name of 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea (CID 88613035) is 1-[(3,5-ditert-butyl-4-hydroxyphenyl)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-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The canonical SMILES for 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea is CC(C)(C)c1cc(CN(C(=O)Nc2ccc(F)cc2F)C2CCCc3ccccc3C2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The InChIKey is QQJHWHJNIJBCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N2O2/c1-32(2,3)26-16-21(17-27(30(26)38)33(4,5)6)20-37(31(39)36-29-15-14-24(34)19-28(29)35)25-13-9-12-22-10-7-8-11-23(22)18-25/h7-8,10-11,14-17,19,25,38H,9,12-13,18,20H2,1-6H3,(H,36,39).
What are the key properties of 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea has a molecular weight of 534.69 g/mol, XLogP of 8.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea is sourced from PubChem (CID 88613035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).