3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole

C33H29NO4 — CID 134374736

IUPAC3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole
SMILESC=C1c2ccccc2C(c2ccc(OCC3CO3)cc2)(c2ccc(OCC3CO3)cc2)N1c1ccccc1
InChIInChI=1S/C33H29NO4/c1-23-31-9-5-6-10-32(31)33(34(23)26-7-3-2-4-8-26,24-11-15-27(16-12-24)35-19-29-21-37-29)25-13-17-28(18-14-25)36-20-30-22-38-30/h2-18,29-30H,1,19-22H2
InChIKeyOOOBSGKVYDAYNO-UHFFFAOYSA-N
MW503.60 g/mol
LogP6.02
Rot. Bonds9

About 3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole

3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole (PubChem CID 134374736) has the molecular formula C33H29NO4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole.

Molecular Properties

Compound Name3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole
PubChem CID134374736
Molecular FormulaC33H29NO4
Molecular Weight503.60 g/mol
Exact Mass503.21
IUPAC Name3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole
SMILESC=C1c2ccccc2C(c2ccc(OCC3CO3)cc2)(c2ccc(OCC3CO3)cc2)N1c1ccccc1
InChIInChI=1S/C33H29NO4/c1-23-31-9-5-6-10-32(31)33(34(23)26-7-3-2-4-8-26,24-11-15-27(16-12-24)35-19-29-21-37-29)25-13-17-28(18-14-25)36-20-30-22-38-30/h2-18,29-30H,1,19-22H2
InChIKeyOOOBSGKVYDAYNO-UHFFFAOYSA-N
XLogP6.02
TPSA46.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(4-methoxyphenyl)-3-methylidene-2-phenylisoindole
CID 139396097
2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one
CID 146339293
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
2-[[9-[4-(cyclopropylmethoxy)phenyl]-9-phenylfluoren-2-yl]oxymethyl]oxirane
CID 178028893
ethene;2-(phenoxymethyl)oxirane
CID 135283522
1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol
CID 89157873
(2R)-2-[[4-[(E)-2-phenylethenyl]phenoxy]methyl]oxirane
CID 129392534
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
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

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole?
The IUPAC name of 3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole (CID 134374736) is 3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole.
What is the SMILES notation for 3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole?
The canonical SMILES for 3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole is C=C1c2ccccc2C(c2ccc(OCC3CO3)cc2)(c2ccc(OCC3CO3)cc2)N1c1ccccc1.
What is the InChIKey of 3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole?
The InChIKey is OOOBSGKVYDAYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO4/c1-23-31-9-5-6-10-32(31)33(34(23)26-7-3-2-4-8-26,24-11-15-27(16-12-24)35-19-29-21-37-29)25-13-17-28(18-14-25)36-20-30-22-38-30/h2-18,29-30H,1,19-22H2.
What are the key properties of 3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole?
3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole has a molecular weight of 503.60 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole is sourced from PubChem (CID 134374736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).