1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one

C29H28N2O — CID 174670008

IUPAC1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one
SMILESCC1(C)Cc2c(ccc3c2ccc2ccccc23)CC1c1cccc(N2CCNC2=O)c1
InChIInChI=1S/C29H28N2O/c1-29(2)18-26-20(11-13-24-23-9-4-3-6-19(23)10-12-25(24)26)17-27(29)21-7-5-8-22(16-21)31-15-14-30-28(31)32/h3-13,16,27H,14-15,17-18H2,1-2H3,(H,30,32)
InChIKeyKCCWMFOYVKMERN-UHFFFAOYSA-N
MW420.56 g/mol
LogP6.43
Rot. Bonds2

About 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one

1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one (PubChem CID 174670008) has the molecular formula C29H28N2O and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one
PubChem CID174670008
Molecular FormulaC29H28N2O
Molecular Weight420.56 g/mol
Exact Mass420.22
IUPAC Name1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one
SMILESCC1(C)Cc2c(ccc3c2ccc2ccccc23)CC1c1cccc(N2CCNC2=O)c1
InChIInChI=1S/C29H28N2O/c1-29(2)18-26-20(11-13-24-23-9-4-3-6-19(23)10-12-25(24)26)17-27(29)21-7-5-8-22(16-21)31-15-14-30-28(31)32/h3-13,16,27H,14-15,17-18H2,1-2H3,(H,30,32)
InChIKeyKCCWMFOYVKMERN-UHFFFAOYSA-N
XLogP6.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one?
The IUPAC name of 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one (CID 174670008) is 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one?
The canonical SMILES for 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one is CC1(C)Cc2c(ccc3c2ccc2ccccc23)CC1c1cccc(N2CCNC2=O)c1.
What is the InChIKey of 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one?
The InChIKey is KCCWMFOYVKMERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O/c1-29(2)18-26-20(11-13-24-23-9-4-3-6-19(23)10-12-25(24)26)17-27(29)21-7-5-8-22(16-21)31-15-14-30-28(31)32/h3-13,16,27H,14-15,17-18H2,1-2H3,(H,30,32).
What are the key properties of 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one?
1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one has a molecular weight of 420.56 g/mol, XLogP of 6.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 174670008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).