[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C29H30Cl2N2O5 — CID 98408527

IUPAC[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)[C@@H]3c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H30Cl2N2O5/c1-28(17-29(28,30)31)27(35)38-16-24(34)33-26(19-9-13-22(37-3)14-10-19)23-6-4-5-20(25(23)32-33)15-18-7-11-21(36-2)12-8-18/h7-15,23,26H,4-6,16-17H2,1-3H3/b20-15-/t23-,26-,28+/m1/s1
InChIKeyDTCBCVOSVOWRIO-AKNORFNSSA-N
MW557.47 g/mol
LogP5.95
Rot. Bonds7

About [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 98408527) has the molecular formula C29H30Cl2N2O5 and a molecular weight of 557.47 g/mol. Its IUPAC name is [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID98408527
Molecular FormulaC29H30Cl2N2O5
Molecular Weight557.47 g/mol
Exact Mass556.15
IUPAC Name[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)[C@@H]3c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H30Cl2N2O5/c1-28(17-29(28,30)31)27(35)38-16-24(34)33-26(19-9-13-22(37-3)14-10-19)23-6-4-5-20(25(23)32-33)15-18-7-11-21(36-2)12-8-18/h7-15,23,26H,4-6,16-17H2,1-3H3/b20-15-/t23-,26-,28+/m1/s1
InChIKeyDTCBCVOSVOWRIO-AKNORFNSSA-N
XLogP5.95
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 98408527) is [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)[C@@H]3c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is DTCBCVOSVOWRIO-AKNORFNSSA-N. The full InChI is InChI=1S/C29H30Cl2N2O5/c1-28(17-29(28,30)31)27(35)38-16-24(34)33-26(19-9-13-22(37-3)14-10-19)23-6-4-5-20(25(23)32-33)15-18-7-11-21(36-2)12-8-18/h7-15,23,26H,4-6,16-17H2,1-3H3/b20-15-/t23-,26-,28+/m1/s1.
What are the key properties of [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 557.47 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 98408527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).