[6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite

About [6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite

[6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite (PubChem CID 139396667) has the molecular formula C32H35ClF2NO3P and a molecular weight of 586.06 g/mol. Its IUPAC name is [6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite.

Molecular Properties

Compound Name	[6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
PubChem CID	139396667
Molecular Formula	C32H35ClF2NO3P
Molecular Weight	586.06 g/mol
Exact Mass	585.20
IUPAC Name	[6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
SMILES	CCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(OF)cc3CCC2)c(P)c1Cl
InChI	InChI=1S/C32H35ClF2NO3P/c1-2-37-29-14-13-28(32(40)31(29)33)27-6-3-5-22-19-24(39-35)11-12-26(22)30(27)21-7-9-23(10-8-21)38-25-15-18-36(20-25)17-4-16-34/h7-14,19,25H,2-6,15-18,20,40H2,1H3/t25-/m0/s1
InChIKey	MZILHJIUCZPULT-VWLOTQADSA-N
XLogP	7.61
TPSA	30.93 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.06
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?

The IUPAC name of [6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite (CID 139396667) is [6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite.

What is the SMILES notation for [6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?

The canonical SMILES for [6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite is CCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(OF)cc3CCC2)c(P)c1Cl.

What is the InChIKey of [6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?

The InChIKey is MZILHJIUCZPULT-VWLOTQADSA-N. The full InChI is InChI=1S/C32H35ClF2NO3P/c1-2-37-29-14-13-28(32(40)31(29)33)27-6-3-5-22-19-24(39-35)11-12-26(22)30(27)21-7-9-23(10-8-21)38-25-15-18-36(20-25)17-4-16-34/h7-14,19,25H,2-6,15-18,20,40H2,1H3/t25-/m0/s1.

What are the key properties of [6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?

[6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite has a molecular weight of 586.06 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-chloro-4-ethoxy-2-phosphanylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite is sourced from PubChem (CID 139396667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).