cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one

C48H52N2O7 — CID 144917526

IUPACcyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one
SMILESC1CC1.COc1cccc(N/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4C)/C(=C\Nc4cccc(OC)c4)C(=O)C(O)=C5C(C)C)c(O)c32)c1
InChIInChI=1S/C45H46N2O7.C3H6/c1-22(2)35-31-16-24(5)37(26(7)39(31)33(41(48)44(35)51)20-46-27-12-10-14-29(18-27)53-8)38-25(6)17-32-36(23(3)4)45(52)42(49)34(40(32)43(38)50)21-47-28-13-11-15-30(19-28)54-9;1-2-3-1/h10-23,46-47,50-52H,1-9H3;1-3H2/b33-20+,34-21-;
InChIKeyNZFVMLDNOHNDDX-CKGSVCMBSA-N
MW768.95 g/mol
LogP11.09
Rot. Bonds9

About cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one

cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one (PubChem CID 144917526) has the molecular formula C48H52N2O7 and a molecular weight of 768.95 g/mol. Its IUPAC name is cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one.

Molecular Properties

Compound Namecyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one
PubChem CID144917526
Molecular FormulaC48H52N2O7
Molecular Weight768.95 g/mol
Exact Mass768.38
IUPAC Namecyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one
SMILESC1CC1.COc1cccc(N/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4C)/C(=C\Nc4cccc(OC)c4)C(=O)C(O)=C5C(C)C)c(O)c32)c1
InChIInChI=1S/C45H46N2O7.C3H6/c1-22(2)35-31-16-24(5)37(26(7)39(31)33(41(48)44(35)51)20-46-27-12-10-14-29(18-27)53-8)38-25(6)17-32-36(23(3)4)45(52)42(49)34(40(32)43(38)50)21-47-28-13-11-15-30(19-28)54-9;1-2-3-1/h10-23,46-47,50-52H,1-9H3;1-3H2/b33-20+,34-21-;
InChIKeyNZFVMLDNOHNDDX-CKGSVCMBSA-N
XLogP11.09
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 511.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one with MolForge

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Related Compounds

2-[(3-methoxyanilino)methylidene]cycloheptan-1-one
CID 3903364
2-(3-methoxyanilino)-1-piperidin-1-ylpropan-1-one
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3-methoxy-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 43106119
N-(3-methoxyphenyl)-4-propan-2-ylbenzamide
CID 897049
N-(3-methoxyphenyl)-4-[(E)-3-methylbut-1-enyl]benzamide
CID 59811250
methyl (5E)-5-[(3-methoxyanilino)methylidene]cyclopenta-1,3-diene-1-carboxylate
CID 134112330
2-hydroxy-N-(3-methoxyphenyl)propanamide
CID 82125804
2-[[(1S)-1-cyclohexylethyl]amino]-N-(3-methoxyphenyl)acetamide
CID 81388783
(3-methoxyphenyl)hydrazine;phosphoric acid
CID 138619503
(3R)-2-cyclohexylimino-3-(3-methoxyanilino)naphthalene-1,4-dione
CID 7266716
2-(1-hydroxypropan-2-ylamino)-N-(3-methoxyphenyl)acetamide
CID 43499874
1-(2,3-dimethylphenyl)-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 65378155

Frequently Asked Questions

What is the IUPAC name of cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one?
The IUPAC name of cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one (CID 144917526) is cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one.
What is the SMILES notation for cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one?
The canonical SMILES for cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one is C1CC1.COc1cccc(N/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4C)/C(=C\Nc4cccc(OC)c4)C(=O)C(O)=C5C(C)C)c(O)c32)c1.
What is the InChIKey of cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one?
The InChIKey is NZFVMLDNOHNDDX-CKGSVCMBSA-N. The full InChI is InChI=1S/C45H46N2O7.C3H6/c1-22(2)35-31-16-24(5)37(26(7)39(31)33(41(48)44(35)51)20-46-27-12-10-14-29(18-27)53-8)38-25(6)17-32-36(23(3)4)45(52)42(49)34(40(32)43(38)50)21-47-28-13-11-15-30(19-28)54-9;1-2-3-1/h10-23,46-47,50-52H,1-9H3;1-3H2/b33-20+,34-21-;.
What are the key properties of cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one?
cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one has a molecular weight of 768.95 g/mol, XLogP of 11.09, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;(1E)-7-[(8Z)-1,6-dihydroxy-8-[(3-methoxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3-hydroxy-1-[(3-methoxyanilino)methylidene]-6,8-dimethyl-4-propan-2-ylnaphthalen-2-one is sourced from PubChem (CID 144917526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).