[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate

C27H23ClO7 — CID 155561750

IUPAC[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate
SMILESCC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1cc(Cl)ccc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C27H23ClO7/c1-14(2)4-10-23(18-13-22(32)25-20(30)7-8-21(31)26(25)27(18)34)35-24(33)11-9-19(29)17-12-16(28)6-5-15(17)3/h4-9,11-13,23,30-31H,10H2,1-3H3/b11-9-/t23-/m1/s1
InChIKeyKKISNJGIWVVAJH-VLRJHWBUSA-N
MW494.93 g/mol
LogP5.07
Rot. Bonds7

About [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate (PubChem CID 155561750) has the molecular formula C27H23ClO7 and a molecular weight of 494.93 g/mol. Its IUPAC name is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate
PubChem CID155561750
Molecular FormulaC27H23ClO7
Molecular Weight494.93 g/mol
Exact Mass494.11
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate
SMILESCC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1cc(Cl)ccc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C27H23ClO7/c1-14(2)4-10-23(18-13-22(32)25-20(30)7-8-21(31)26(25)27(18)34)35-24(33)11-9-19(29)17-12-16(28)6-5-15(17)3/h4-9,11-13,23,30-31H,10H2,1-3H3/b11-9-/t23-/m1/s1
InChIKeyKKISNJGIWVVAJH-VLRJHWBUSA-N
XLogP5.07
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 155541605
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 71519851
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate
CID 46191120
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate
CID 71494875
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate
CID 10341278
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate
CID 146295224
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
CID 146295223
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
CID 174804181
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione
CID 134067916
5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione
CID 11431787
(2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal
CID 164580052

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate?
The IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate (CID 155561750) is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate?
The canonical SMILES for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate is CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1cc(Cl)ccc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate?
The InChIKey is KKISNJGIWVVAJH-VLRJHWBUSA-N. The full InChI is InChI=1S/C27H23ClO7/c1-14(2)4-10-23(18-13-22(32)25-20(30)7-8-21(31)26(25)27(18)34)35-24(33)11-9-19(29)17-12-16(28)6-5-15(17)3/h4-9,11-13,23,30-31H,10H2,1-3H3/b11-9-/t23-/m1/s1.
What are the key properties of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate?
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate has a molecular weight of 494.93 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 155561750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).