2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide

C31H30F2N2O4 — CID 148897077

IUPAC2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)CC2(c3cccc(OCC4Cc5ccccc54)c3)CC2)c(F)c1
InChIInChI=1S/C31H30F2N2O4/c1-38-22-13-25(32)28(26(33)14-22)24-16-34-30(37)29(24)35-27(36)15-31(9-10-31)20-6-4-7-21(12-20)39-17-19-11-18-5-2-3-8-23(18)19/h2-8,12-14,19,24,29H,9-11,15-17H2,1H3,(H,34,37)(H,35,36)/t19?,24-,29-/m0/s1
InChIKeyPGBKLYIOYKRPPK-YHWPQESISA-N
MW532.59 g/mol
LogP4.51
Rot. Bonds9

About 2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide

2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide (PubChem CID 148897077) has the molecular formula C31H30F2N2O4 and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide
PubChem CID148897077
Molecular FormulaC31H30F2N2O4
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Name2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)CC2(c3cccc(OCC4Cc5ccccc54)c3)CC2)c(F)c1
InChIInChI=1S/C31H30F2N2O4/c1-38-22-13-25(32)28(26(33)14-22)24-16-34-30(37)29(24)35-27(36)15-31(9-10-31)20-6-4-7-21(12-20)39-17-19-11-18-5-2-3-8-23(18)19/h2-8,12-14,19,24,29H,9-11,15-17H2,1H3,(H,34,37)(H,35,36)/t19?,24-,29-/m0/s1
InChIKeyPGBKLYIOYKRPPK-YHWPQESISA-N
XLogP4.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide (CID 148897077) is 2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)CC2(c3cccc(OCC4Cc5ccccc54)c3)CC2)c(F)c1.
What is the InChIKey of 2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide?
The InChIKey is PGBKLYIOYKRPPK-YHWPQESISA-N. The full InChI is InChI=1S/C31H30F2N2O4/c1-38-22-13-25(32)28(26(33)14-22)24-16-34-30(37)29(24)35-27(36)15-31(9-10-31)20-6-4-7-21(12-20)39-17-19-11-18-5-2-3-8-23(18)19/h2-8,12-14,19,24,29H,9-11,15-17H2,1H3,(H,34,37)(H,35,36)/t19?,24-,29-/m0/s1.
What are the key properties of 2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide?
2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide has a molecular weight of 532.59 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 148897077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).