2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

C42H55ClN2O7 — CID 175340998

About 2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 175340998) has the molecular formula C42H55ClN2O7 and a molecular weight of 735.36 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 175340998
• Molecular Formula: C42H55ClN2O7
• Molecular Weight: 735.36 g/mol
• Exact Mass: 734.37
• IUPAC Name: 2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: Cc1ccc(COc2cc(OC[C@@]3(OCCCN4CCC(O)C4)C=CC=C(c4ccccc4)C3(C)C)c(Cl)cc2CNC(CO)(CO)CO)cc1C
• InChI: InChI=1S/C42H55ClN2O7/c1-30-13-14-32(20-31(30)2)25-50-38-22-39(37(43)21-34(38)23-44-41(26-46,27-47)28-48)51-29-42(52-19-9-17-45-18-15-35(49)24-45)16-8-12-36(40(42,3)4)33-10-6-5-7-11-33/h5-8,10-14,16,20-22,35,44,46-49H,9,15,17-19,23-29H2,1-4H3/t35?,42-/m0/s1
• InChIKey: BCLIDEUCTUFIRA-LEKQVXNCSA-N
• XLogP: 5.61
• TPSA: 123.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.36
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of 2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 175340998) is 2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for 2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The canonical SMILES for 2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is Cc1ccc(COc2cc(OC[C@@]3(OCCCN4CCC(O)C4)C=CC=C(c4ccccc4)C3(C)C)c(Cl)cc2CNC(CO)(CO)CO)cc1C.

What is the InChIKey of 2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is BCLIDEUCTUFIRA-LEKQVXNCSA-N. The full InChI is InChI=1S/C42H55ClN2O7/c1-30-13-14-32(20-31(30)2)25-50-38-22-39(37(43)21-34(38)23-44-41(26-46,27-47)28-48)51-29-42(52-19-9-17-45-18-15-35(49)24-45)16-8-12-36(40(42,3)4)33-10-6-5-7-11-33/h5-8,10-14,16,20-22,35,44,46-49H,9,15,17-19,23-29H2,1-4H3/t35?,42-/m0/s1.

What are the key properties of 2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 735.36 g/mol, XLogP of 5.61, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175340998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).