1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C27H29NO5 — CID 123937631

About 1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 123937631) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 123937631
• Molecular Formula: C27H29NO5
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.20
• IUPAC Name: 1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CCOC(=O)NC1=C(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)OCC(CC)=C1C
• InChI: InChI=1S/C27H29NO5/c1-4-18-16-33-24(23(17(18)3)28-26(31)32-5-2)21-8-6-19(7-9-21)20-10-12-22(13-11-20)27(14-15-27)25(29)30/h6-13H,4-5,14-16H2,1-3H3,(H,28,31)(H,29,30)
• InChIKey: FSXIYECGSUYESE-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 123937631) is 1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CCOC(=O)NC1=C(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)OCC(CC)=C1C.

What is the InChIKey of 1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is FSXIYECGSUYESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-4-18-16-33-24(23(17(18)3)28-26(31)32-5-2)21-8-6-19(7-9-21)20-10-12-22(13-11-20)27(14-15-27)25(29)30/h6-13H,4-5,14-16H2,1-3H3,(H,28,31)(H,29,30).

What are the key properties of 1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123937631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).