2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene

C30H37ClO — CID 146252989

IUPAC2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene
SMILESCCc1ccc(CC(C)c2ccc(COc3ccccc3C(C)C)cc2Cl)cc1C(C)C
InChIInChI=1S/C30H37ClO/c1-7-25-14-12-23(17-28(25)21(4)5)16-22(6)27-15-13-24(18-29(27)31)19-32-30-11-9-8-10-26(30)20(2)3/h8-15,17-18,20-22H,7,16,19H2,1-6H3
InChIKeyGSIVRIKHYHSQAQ-UHFFFAOYSA-N
MW449.08 g/mol
LogP9.07
Rot. Bonds9

About 2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene

2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene (PubChem CID 146252989) has the molecular formula C30H37ClO and a molecular weight of 449.08 g/mol. Its IUPAC name is 2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene.

Molecular Properties

Compound Name2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene
PubChem CID146252989
Molecular FormulaC30H37ClO
Molecular Weight449.08 g/mol
Exact Mass448.25
IUPAC Name2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene
SMILESCCc1ccc(CC(C)c2ccc(COc3ccccc3C(C)C)cc2Cl)cc1C(C)C
InChIInChI=1S/C30H37ClO/c1-7-25-14-12-23(17-28(25)21(4)5)16-22(6)27-15-13-24(18-29(27)31)19-32-30-11-9-8-10-26(30)20(2)3/h8-15,17-18,20-22H,7,16,19H2,1-6H3
InChIKeyGSIVRIKHYHSQAQ-UHFFFAOYSA-N
XLogP9.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.08
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline
CID 43349954
1-iodo-4-[(2-propan-2-ylphenoxy)methyl]benzene
CID 65491120
4-[2-(2-chlorophenyl)propyl]-1-fluoro-2-propan-2-ylbenzene
CID 155474826
N-[[4-[(2-propan-2-ylphenoxy)methyl]phenyl]methyl]ethanamine
CID 62459431
1-methoxy-3-[(2-propan-2-ylphenoxy)methyl]benzene
CID 60627362
1-ethyl-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene
CID 172620672
1-ethyl-5-methoxy-4-phenylmethoxy-2-propan-2-ylbenzene
CID 121405987
1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
[3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773232
4,6-dichloro-2-[(2-propan-2-ylphenoxy)methyl]pyrimidine
CID 82169635
1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627388
2-methoxy-1-propan-2-yl-4-[2-[2-(trifluoromethoxy)phenyl]propyl]benzene
CID 156559115

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene?
The IUPAC name of 2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene (CID 146252989) is 2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene.
What is the SMILES notation for 2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene?
The canonical SMILES for 2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene is CCc1ccc(CC(C)c2ccc(COc3ccccc3C(C)C)cc2Cl)cc1C(C)C.
What is the InChIKey of 2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene?
The InChIKey is GSIVRIKHYHSQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClO/c1-7-25-14-12-23(17-28(25)21(4)5)16-22(6)27-15-13-24(18-29(27)31)19-32-30-11-9-8-10-26(30)20(2)3/h8-15,17-18,20-22H,7,16,19H2,1-6H3.
What are the key properties of 2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene?
2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene has a molecular weight of 449.08 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene is sourced from PubChem (CID 146252989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).