4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane

C41H46FNO4 — CID 143299162

IUPAC4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane
SMILESC.C=CCC1=CCC(F)C=C1.CC.O=C1OCC(c2ccc(OCc3ccccc3)cc2OCc2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H25NO4.C9H11F.C2H6.CH4/c31-29-30(24-14-8-3-9-15-24)27(21-34-29)26-17-16-25(32-19-22-10-4-1-5-11-22)18-28(26)33-20-23-12-6-2-7-13-23;1-2-3-8-4-6-9(10)7-5-8;1-2;/h1-18,27H,19-21H2;2,4-6,9H,1,3,7H2;1-2H3;1H4
InChIKeyBYPLKECTNMKWFC-UHFFFAOYSA-N
MW635.82 g/mol
LogP10.99
Rot. Bonds10

About 4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane

4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane (PubChem CID 143299162) has the molecular formula C41H46FNO4 and a molecular weight of 635.82 g/mol. Its IUPAC name is 4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane.

Molecular Properties

Compound Name4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane
PubChem CID143299162
Molecular FormulaC41H46FNO4
Molecular Weight635.82 g/mol
Exact Mass635.34
IUPAC Name4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane
SMILESC.C=CCC1=CCC(F)C=C1.CC.O=C1OCC(c2ccc(OCc3ccccc3)cc2OCc2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H25NO4.C9H11F.C2H6.CH4/c31-29-30(24-14-8-3-9-15-24)27(21-34-29)26-17-16-25(32-19-22-10-4-1-5-11-22)18-28(26)33-20-23-12-6-2-7-13-23;1-2-3-8-4-6-9(10)7-5-8;1-2;/h1-18,27H,19-21H2;2,4-6,9H,1,3,7H2;1-2H3;1H4
InChIKeyBYPLKECTNMKWFC-UHFFFAOYSA-N
XLogP10.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.82
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 143671652
3-(methylaminomethyl)-4-(2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 54079592
ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one
CID 143652001
7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine
CID 22718068
(4S)-4-ethenyl-3-phenyl-1,3-oxazolidin-2-one
CID 129362731
6-[1-(5-bromo-2-fluoro-4-phenylmethoxyphenyl)ethyl]-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,5-dione
CID 90835398
(4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 69164932
(4S)-3-(3-methoxyphenyl)-4-phenyl-1,3-oxazolidin-2-one
CID 34179074
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
(4R)-3-[(2R)-2-methyl-2-(3-phenylmethoxyphenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 141294893
4-methoxy-2-phenylmethoxy-1-prop-2-enylbenzene
CID 68966556
4-phenylmethoxy-1-prop-2-enoxy-2-prop-2-enylbenzene
CID 22261130

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane?
The IUPAC name of 4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane (CID 143299162) is 4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane.
What is the SMILES notation for 4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane?
The canonical SMILES for 4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane is C.C=CCC1=CCC(F)C=C1.CC.O=C1OCC(c2ccc(OCc3ccccc3)cc2OCc2ccccc2)N1c1ccccc1.
What is the InChIKey of 4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane?
The InChIKey is BYPLKECTNMKWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4.C9H11F.C2H6.CH4/c31-29-30(24-14-8-3-9-15-24)27(21-34-29)26-17-16-25(32-19-22-10-4-1-5-11-22)18-28(26)33-20-23-12-6-2-7-13-23;1-2-3-8-4-6-9(10)7-5-8;1-2;/h1-18,27H,19-21H2;2,4-6,9H,1,3,7H2;1-2H3;1H4.
What are the key properties of 4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane?
4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane has a molecular weight of 635.82 g/mol, XLogP of 10.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane is sourced from PubChem (CID 143299162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).