2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C30H29ClO5 — CID 155968592

About 2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 155968592) has the molecular formula C30H29ClO5 and a molecular weight of 505.01 g/mol. Its IUPAC name is 2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• PubChem CID: 155968592
• Molecular Formula: C30H29ClO5
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• SMILES: Cc1ccccc1C(OCC(O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccccc1
• InChI: InChI=1S/C30H29ClO5/c1-19-9-5-6-12-22(19)29(20-10-3-2-4-11-20)35-18-21(32)17-34-28-16-27-25(15-26(28)31)23-13-7-8-14-24(23)30(33)36-27/h2-6,9-12,15-16,21,29,32H,7-8,13-14,17-18H2,1H3
• InChIKey: SPTXQZKBHIOWEU-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 68.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The IUPAC name of 2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 155968592) is 2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

What is the SMILES notation for 2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The canonical SMILES for 2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is Cc1ccccc1C(OCC(O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccccc1.

What is the InChIKey of 2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The InChIKey is SPTXQZKBHIOWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClO5/c1-19-9-5-6-12-22(19)29(20-10-3-2-4-11-20)35-18-21(32)17-34-28-16-27-25(15-26(28)31)23-13-7-8-14-24(23)30(33)36-27/h2-6,9-12,15-16,21,29,32H,7-8,13-14,17-18H2,1H3.

What are the key properties of 2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 505.01 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 155968592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).