trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

C29H31FO4 — CID 118124355

IUPACtrans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
SMILESC=C/C(=C\C=C(C)C)Oc1ccc(F)c2c1CC[C@H]2Oc1ccc([C@H]2C[C@@H]2C(=O)OCC)cc1
InChIInChI=1S/C29H31FO4/c1-5-20(10-7-18(3)4)33-26-16-14-25(30)28-22(26)13-15-27(28)34-21-11-8-19(9-12-21)23-17-24(23)29(31)32-6-2/h5,7-12,14,16,23-24,27H,1,6,13,15,17H2,2-4H3/b20-10+/t23-,24+,27-/m1/s1
InChIKeyNFPJALRQUMHPIL-DJNHBIQTSA-N
MW462.56 g/mol
LogP6.97
Rot. Bonds9

About trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 118124355) has the molecular formula C29H31FO4 and a molecular weight of 462.56 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
PubChem CID118124355
Molecular FormulaC29H31FO4
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Nametrans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
SMILESC=C/C(=C\C=C(C)C)Oc1ccc(F)c2c1CC[C@H]2Oc1ccc([C@H]2C[C@@H]2C(=O)OCC)cc1
InChIInChI=1S/C29H31FO4/c1-5-20(10-7-18(3)4)33-26-16-14-25(30)28-22(26)13-15-27(28)34-21-11-8-19(9-12-21)23-17-24(23)29(31)32-6-2/h5,7-12,14,16,23-24,27H,1,6,13,15,17H2,2-4H3/b20-10+/t23-,24+,27-/m1/s1
InChIKeyNFPJALRQUMHPIL-DJNHBIQTSA-N
XLogP6.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (CID 118124355) is trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is C=C/C(=C\C=C(C)C)Oc1ccc(F)c2c1CC[C@H]2Oc1ccc([C@H]2C[C@@H]2C(=O)OCC)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is NFPJALRQUMHPIL-DJNHBIQTSA-N. The full InChI is InChI=1S/C29H31FO4/c1-5-20(10-7-18(3)4)33-26-16-14-25(30)28-22(26)13-15-27(28)34-21-11-8-19(9-12-21)23-17-24(23)29(31)32-6-2/h5,7-12,14,16,23-24,27H,1,6,13,15,17H2,2-4H3/b20-10+/t23-,24+,27-/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 462.56 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118124355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).