(1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene

C26H27ClO5 — CID 89202386

IUPAC(1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene
SMILESCOc1ccc([C@@H]2[C@@H](c3cc(OC)cc(OC)c3)c3c(OC)cc(OC)cc3[C@H]2Cl)cc1
InChIInChI=1S/C26H27ClO5/c1-28-17-8-6-15(7-9-17)24-23(16-10-18(29-2)12-19(11-16)30-3)25-21(26(24)27)13-20(31-4)14-22(25)32-5/h6-14,23-24,26H,1-5H3/t23-,24-,26-/m1/s1
InChIKeyANHLTGMCOBMZKI-DGWZTRNLSA-N
MW454.95 g/mol
LogP5.94
Rot. Bonds7

About (1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene

(1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene (PubChem CID 89202386) has the molecular formula C26H27ClO5 and a molecular weight of 454.95 g/mol. Its IUPAC name is (1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name(1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene
PubChem CID89202386
Molecular FormulaC26H27ClO5
Molecular Weight454.95 g/mol
Exact Mass454.15
IUPAC Name(1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene
SMILESCOc1ccc([C@@H]2[C@@H](c3cc(OC)cc(OC)c3)c3c(OC)cc(OC)cc3[C@H]2Cl)cc1
InChIInChI=1S/C26H27ClO5/c1-28-17-8-6-15(7-9-17)24-23(16-10-18(29-2)12-19(11-16)30-3)25-21(26(24)27)13-20(31-4)14-22(25)32-5/h6-14,23-24,26H,1-5H3/t23-,24-,26-/m1/s1
InChIKeyANHLTGMCOBMZKI-DGWZTRNLSA-N
XLogP5.94
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene?
The IUPAC name of (1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene (CID 89202386) is (1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene.
What is the SMILES notation for (1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene?
The canonical SMILES for (1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene is COc1ccc([C@@H]2[C@@H](c3cc(OC)cc(OC)c3)c3c(OC)cc(OC)cc3[C@H]2Cl)cc1.
What is the InChIKey of (1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene?
The InChIKey is ANHLTGMCOBMZKI-DGWZTRNLSA-N. The full InChI is InChI=1S/C26H27ClO5/c1-28-17-8-6-15(7-9-17)24-23(16-10-18(29-2)12-19(11-16)30-3)25-21(26(24)27)13-20(31-4)14-22(25)32-5/h6-14,23-24,26H,1-5H3/t23-,24-,26-/m1/s1.
What are the key properties of (1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene?
(1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene has a molecular weight of 454.95 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-1-chloro-3-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene is sourced from PubChem (CID 89202386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).