(1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile

C44H42Cl2N2O4 — CID 102042044

IUPAC(1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile
SMILESCCC(=O)c1cc(C[C@@]2(C#N)C(=O)C(Cl)=C(Cl)C(=O)[C@]2(C#N)Cc2ccc(C(C)C)cc3c(C)cc(C(=O)CC)c2-3)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C44H42Cl2N2O4/c1-9-35(49)33-15-26(8)31-16-28(24(5)6)13-14-29(38(31)33)19-43(21-47)41(51)39(45)40(46)42(52)44(43,22-48)20-30-18-34(36(50)10-2)37-25(7)11-12-27(23(3)4)17-32(30)37/h11-18,23-24H,9-10,19-20H2,1-8H3/t43-,44-/m1/s1
InChIKeyCBQZQMJWEUPBIZ-NDOUMJCMSA-N
MW733.74 g/mol
LogP10.59
Rot. Bonds10

About (1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile

(1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile (PubChem CID 102042044) has the molecular formula C44H42Cl2N2O4 and a molecular weight of 733.74 g/mol. Its IUPAC name is (1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile
PubChem CID102042044
Molecular FormulaC44H42Cl2N2O4
Molecular Weight733.74 g/mol
Exact Mass732.25
IUPAC Name(1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile
SMILESCCC(=O)c1cc(C[C@@]2(C#N)C(=O)C(Cl)=C(Cl)C(=O)[C@]2(C#N)Cc2ccc(C(C)C)cc3c(C)cc(C(=O)CC)c2-3)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C44H42Cl2N2O4/c1-9-35(49)33-15-26(8)31-16-28(24(5)6)13-14-29(38(31)33)19-43(21-47)41(51)39(45)40(46)42(52)44(43,22-48)20-30-18-34(36(50)10-2)37-25(7)11-12-27(23(3)4)17-32(30)37/h11-18,23-24H,9-10,19-20H2,1-8H3/t43-,44-/m1/s1
InChIKeyCBQZQMJWEUPBIZ-NDOUMJCMSA-N
XLogP10.59
TPSA115.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.74
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile with MolForge

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Related Compounds

1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one
CID 12822785
[1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate
CID 177428151
3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione
CID 19807614
3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate
CID 71341676
1-(3,8-dimethyl-6-propan-2-ylazulen-1-yl)-2,2,2-trifluoroethanone
CID 101090558
4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile
CID 102111796
4-amino-1-(2-methyl-5-propan-2-ylphenyl)pentan-1-one
CID 116916232
2-cyano-N-[(2-methyl-5-propan-2-ylphenyl)methyl]butanamide
CID 115188310
1-[3-[3-(3-acetyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)azulene-1-carbonyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
CID 102042073
ethyl 3-ethyl-4-methoxy-7-propan-2-ylazulene-1-carboxylate
CID 10040465
1-[(2-methyl-5-propan-2-ylphenyl)methyl]cyclopropan-1-amine
CID 117292095
diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate
CID 132602918

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile?
The IUPAC name of (1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile (CID 102042044) is (1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile.
What is the SMILES notation for (1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile?
The canonical SMILES for (1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile is CCC(=O)c1cc(C[C@@]2(C#N)C(=O)C(Cl)=C(Cl)C(=O)[C@]2(C#N)Cc2ccc(C(C)C)cc3c(C)cc(C(=O)CC)c2-3)c2cc(C(C)C)ccc(C)c1-2.
What is the InChIKey of (1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile?
The InChIKey is CBQZQMJWEUPBIZ-NDOUMJCMSA-N. The full InChI is InChI=1S/C44H42Cl2N2O4/c1-9-35(49)33-15-26(8)31-16-28(24(5)6)13-14-29(38(31)33)19-43(21-47)41(51)39(45)40(46)42(52)44(43,22-48)20-30-18-34(36(50)10-2)37-25(7)11-12-27(23(3)4)17-32(30)37/h11-18,23-24H,9-10,19-20H2,1-8H3/t43-,44-/m1/s1.
What are the key properties of (1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile?
(1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile has a molecular weight of 733.74 g/mol, XLogP of 10.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-4,5-dichloro-1-[(1-methyl-3-propanoyl-7-propan-2-ylazulen-4-yl)methyl]-2-[(4-methyl-3-propanoyl-7-propan-2-ylazulen-1-yl)methyl]-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile is sourced from PubChem (CID 102042044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).