4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol

C21H29NO3 — CID 155575428

IUPAC4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C1=NCCO1
InChIInChI=1S/C21H29NO3/c1-3-4-5-8-16-13-17(23)18(15-9-6-7-14(2)12-15)20(24)19(16)21-22-10-11-25-21/h12-13,15,23-24H,3-11H2,1-2H3
InChIKeyXTRCLQPKBPQPMA-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.82
Rot. Bonds6

About 4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol

4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol (PubChem CID 155575428) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
PubChem CID155575428
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C1=NCCO1
InChIInChI=1S/C21H29NO3/c1-3-4-5-8-16-13-17(23)18(15-9-6-7-14(2)12-15)20(24)19(16)21-22-10-11-25-21/h12-13,15,23-24H,3-11H2,1-2H3
InChIKeyXTRCLQPKBPQPMA-UHFFFAOYSA-N
XLogP4.82
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol
CID 155575440
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(2H-tetrazol-5-yl)benzene-1,3-diol
CID 155575300
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol
CID 155575356
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
CID 155575473
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167689119
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167656101
2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide
CID 155576141

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol?
The IUPAC name of 4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol (CID 155575428) is 4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol?
The canonical SMILES for 4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C1=NCCO1.
What is the InChIKey of 4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol?
The InChIKey is XTRCLQPKBPQPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-4-5-8-16-13-17(23)18(15-9-6-7-14(2)12-15)20(24)19(16)21-22-10-11-25-21/h12-13,15,23-24H,3-11H2,1-2H3.
What are the key properties of 4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol?
4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol has a molecular weight of 343.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 155575428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).