1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol

C31H27ClO4 — CID 89157873

IUPAC1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol
SMILESOC(CCl)COc1ccc(C2(c3ccc(OC[C@H]4CO4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C31H27ClO4/c32-17-23(33)18-34-24-13-9-21(10-14-24)31(22-11-15-25(16-12-22)35-19-26-20-36-26)29-7-3-1-5-27(29)28-6-2-4-8-30(28)31/h1-16,23,26,33H,17-20H2/t23?,26-/m0/s1
InChIKeyMICOADQKZQRAMI-NASUQTAISA-N
MW499.01 g/mol
LogP5.81
Rot. Bonds9

About 1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol

1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol (PubChem CID 89157873) has the molecular formula C31H27ClO4 and a molecular weight of 499.01 g/mol. Its IUPAC name is 1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol
PubChem CID89157873
Molecular FormulaC31H27ClO4
Molecular Weight499.01 g/mol
Exact Mass498.16
IUPAC Name1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol
SMILESOC(CCl)COc1ccc(C2(c3ccc(OC[C@H]4CO4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C31H27ClO4/c32-17-23(33)18-34-24-13-9-21(10-14-24)31(22-11-15-25(16-12-22)35-19-26-20-36-26)29-7-3-1-5-27(29)28-6-2-4-8-30(28)31/h1-16,23,26,33H,17-20H2/t23?,26-/m0/s1
InChIKeyMICOADQKZQRAMI-NASUQTAISA-N
XLogP5.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[9-[4-(cyclopropylmethoxy)phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 88858743
2-[[4-[9-[4-[2-(oxiran-2-yl)ethoxy]phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 178028891
1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane
CID 162170576
2-methoxy-1-[4-[9-[4-(oxiran-2-ylmethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol;2-[[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]methyl]oxirane
CID 158605376
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
1-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol
CID 139725546
1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 4169196
2-[[9-[4-(cyclopropylmethoxy)phenyl]-9-phenylfluoren-2-yl]oxymethyl]oxirane
CID 178028893
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol
CID 59148719
1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol
CID 59148718
2-[2-[4-[11-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]benzo[b]fluoren-11-yl]phenoxy]ethoxymethyl]oxirane;2-[[4-[11-[4-(oxiran-2-ylmethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]methyl]oxirane
CID 164953696
1-[4-[9-[4-[2-hydroxy-3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;[1-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate;prop-2-enoyl chloride
CID 161354777

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol (CID 89157873) is 1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol is OC(CCl)COc1ccc(C2(c3ccc(OC[C@H]4CO4)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol?
The InChIKey is MICOADQKZQRAMI-NASUQTAISA-N. The full InChI is InChI=1S/C31H27ClO4/c32-17-23(33)18-34-24-13-9-21(10-14-24)31(22-11-15-25(16-12-22)35-19-26-20-36-26)29-7-3-1-5-27(29)28-6-2-4-8-30(28)31/h1-16,23,26,33H,17-20H2/t23?,26-/m0/s1.
What are the key properties of 1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol?
1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol has a molecular weight of 499.01 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 89157873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).