3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol

C26H29NO8 — CID 159072852

IUPAC3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol
SMILESCOCOc1ccc(C2=CC(=O)CC2)c(OCOC)c1.ON=C1C=C(c2ccc(O)cc2O)CC1
InChIInChI=1S/C15H18O5.C11H11NO3/c1-17-9-19-13-5-6-14(11-3-4-12(16)7-11)15(8-13)20-10-18-2;13-9-3-4-10(11(14)6-9)7-1-2-8(5-7)12-15/h5-8H,3-4,9-10H2,1-2H3;3-6,13-15H,1-2H2
InChIKeyJZWQYEMUOBCLMO-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.50
Rot. Bonds8

About 3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol

3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol (PubChem CID 159072852) has the molecular formula C26H29NO8 and a molecular weight of 483.52 g/mol. Its IUPAC name is 3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol.

Molecular Properties

Compound Name3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol
PubChem CID159072852
Molecular FormulaC26H29NO8
Molecular Weight483.52 g/mol
Exact Mass483.19
IUPAC Name3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol
SMILESCOCOc1ccc(C2=CC(=O)CC2)c(OCOC)c1.ON=C1C=C(c2ccc(O)cc2O)CC1
InChIInChI=1S/C15H18O5.C11H11NO3/c1-17-9-19-13-5-6-14(11-3-4-12(16)7-11)15(8-13)20-10-18-2;13-9-3-4-10(11(14)6-9)7-1-2-8(5-7)12-15/h5-8H,3-4,9-10H2,1-2H3;3-6,13-15H,1-2H2
InChIKeyJZWQYEMUOBCLMO-UHFFFAOYSA-N
XLogP4.50
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2,4-bis(methoxymethoxy)phenyl]cyclohex-2-en-1-ylidene]hydroxylamine
CID 141026954
4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene
CID 157301717
4-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]phenol
CID 71619534
methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate
CID 134859376
1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 21436888
4-[2,4-bis(methoxymethoxy)phenyl]-2,3,5,6-tetrakis(sulfanyl)pyran-4-ol
CID 87133267
4-[2,4-bis(methoxymethoxy)phenyl]-2,6-dimethyloxan-4-ol
CID 66744767
2-[2,4-bis(methoxymethoxy)phenyl]ethanol
CID 175027398
1-[2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 68935399
3-(4-ethoxyphenyl)cyclopent-2-en-1-one
CID 39240486
1,4-bis(methoxymethoxy)benzene
CID 542643
2-[4-(4-hydroxyphenyl)-3-(methoxymethoxy)phenyl]acetic acid
CID 69378821

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol?
The IUPAC name of 3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol (CID 159072852) is 3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol.
What is the SMILES notation for 3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol?
The canonical SMILES for 3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol is COCOc1ccc(C2=CC(=O)CC2)c(OCOC)c1.ON=C1C=C(c2ccc(O)cc2O)CC1.
What is the InChIKey of 3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol?
The InChIKey is JZWQYEMUOBCLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5.C11H11NO3/c1-17-9-19-13-5-6-14(11-3-4-12(16)7-11)15(8-13)20-10-18-2;13-9-3-4-10(11(14)6-9)7-1-2-8(5-7)12-15/h5-8H,3-4,9-10H2,1-2H3;3-6,13-15H,1-2H2.
What are the key properties of 3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol?
3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol has a molecular weight of 483.52 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(methoxymethoxy)phenyl]cyclopent-2-en-1-one;4-(3-hydroxyiminocyclopenten-1-yl)benzene-1,3-diol is sourced from PubChem (CID 159072852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).