(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate

C34H35NO7 — CID 44664455

About (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate

(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 44664455) has the molecular formula C34H35NO7 and a molecular weight of 569.65 g/mol. Its IUPAC name is (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
• PubChem CID: 44664455
• Molecular Formula: C34H35NO7
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.24
• IUPAC Name: (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
• InChI: InChI=1S/C34H35NO7/c1-34(2,3)42-33(38)35-29(19-22-13-15-24(16-14-22)39-21-23-9-5-4-6-10-23)32(37)40-25-17-18-27-26-11-7-8-12-28(26)31(36)41-30(27)20-25/h4-6,9-10,13-18,20,29H,7-8,11-12,19,21H2,1-3H3,(H,35,38)/t29-/m1/s1
• InChIKey: DIDPKVHPVONHEY-GDLZYMKVSA-N
• XLogP: 6.29
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?

The IUPAC name of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate (CID 44664455) is (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate.

What is the SMILES notation for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?

The canonical SMILES for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3.

What is the InChIKey of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?

The InChIKey is DIDPKVHPVONHEY-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H35NO7/c1-34(2,3)42-33(38)35-29(19-22-13-15-24(16-14-22)39-21-23-9-5-4-6-10-23)32(37)40-25-17-18-27-26-11-7-8-12-28(26)31(36)41-30(27)20-25/h4-6,9-10,13-18,20,29H,7-8,11-12,19,21H2,1-3H3,(H,35,38)/t29-/m1/s1.

What are the key properties of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?

(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 569.65 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 44664455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).