[2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate

C33H36N2O10 — CID 177338397

About [2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate

[2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate (PubChem CID 177338397) has the molecular formula C33H36N2O10 and a molecular weight of 620.66 g/mol. Its IUPAC name is [2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate
• PubChem CID: 177338397
• Molecular Formula: C33H36N2O10
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.24
• IUPAC Name: [2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate
• SMILES: COc1ccc(C(=C(C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2OC(=O)C2CC2)c2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C33H36N2O10/c1-18(35-31(36)29-30(25(41-5)14-15-34-29)45-33(38)20-8-9-20)32(37)44-19(2)28(21-10-12-23(39-3)26(16-21)42-6)22-11-13-24(40-4)27(17-22)43-7/h10-18,20H,8-9H2,1-7H3,(H,35,36)/t18-/m0/s1
• InChIKey: MTXACBYAEAPYNZ-SFHVURJKSA-N
• XLogP: 4.58
• TPSA: 140.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate?

The IUPAC name of [2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate (CID 177338397) is [2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate.

What is the SMILES notation for [2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate?

The canonical SMILES for [2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate is COc1ccc(C(=C(C)OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2OC(=O)C2CC2)c2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of [2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate?

The InChIKey is MTXACBYAEAPYNZ-SFHVURJKSA-N. The full InChI is InChI=1S/C33H36N2O10/c1-18(35-31(36)29-30(25(41-5)14-15-34-29)45-33(38)20-8-9-20)32(37)44-19(2)28(21-10-12-23(39-3)26(16-21)42-6)22-11-13-24(40-4)27(17-22)43-7/h10-18,20H,8-9H2,1-7H3,(H,35,36)/t18-/m0/s1.

What are the key properties of [2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate?

[2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate has a molecular weight of 620.66 g/mol, XLogP of 4.58, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate is sourced from PubChem (CID 177338397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).