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

C27H29NO5 — CID 123937631

IUPAC1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)NC1=C(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)OCC(CC)=C1C
InChIInChI=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)
InChIKeyFSXIYECGSUYESE-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.64
Rot. Bonds7

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 Name1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID123937631
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name1-[4-[4-[5-(ethoxycarbonylamino)-3-ethyl-4-methyl-2H-pyran-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)NC1=C(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)OCC(CC)=C1C
InChIInChI=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)
InChIKeyFSXIYECGSUYESE-UHFFFAOYSA-N
XLogP5.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).