7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine

C31H29NO3 — CID 22718068

IUPAC7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine
SMILESC=CCN1c2ccc(OCc3ccccc3)cc2OCC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H29NO3/c1-2-19-32-29-18-17-28(34-22-25-11-7-4-8-12-25)20-31(29)35-23-30(32)26-13-15-27(16-14-26)33-21-24-9-5-3-6-10-24/h2-18,20,30H,1,19,21-23H2
InChIKeyMPNICYYWICXABV-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.97
Rot. Bonds9

About 7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine

7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 22718068) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine
PubChem CID22718068
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine
SMILESC=CCN1c2ccc(OCc3ccccc3)cc2OCC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H29NO3/c1-2-19-32-29-18-17-28(34-22-25-11-7-4-8-12-25)20-31(29)35-23-30(32)26-13-15-27(16-14-26)33-21-24-9-5-3-6-10-24/h2-18,20,30H,1,19,21-23H2
InChIKeyMPNICYYWICXABV-UHFFFAOYSA-N
XLogP6.97
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-ol
CID 132544352
3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine
CID 135275255
4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenol
CID 18355593
N-(methoxymethoxy)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-3-amine
CID 102066251
4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 18355547
(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 139348002
(2R)-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene
CID 142956928
7-phenylmethoxy-3,4-bis(4-phenylmethoxyphenyl)-2H-chromene
CID 67497871
3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one
CID 19600716
(4S)-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 68711327
4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 59323741
(4R)-4-(4-phenylmethoxyphenyl)-2-[[(4R)-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazole
CID 177495917

Frequently Asked Questions

What is the IUPAC name of 7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine (CID 22718068) is 7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine is C=CCN1c2ccc(OCc3ccccc3)cc2OCC1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is MPNICYYWICXABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3/c1-2-19-32-29-18-17-28(34-22-25-11-7-4-8-12-25)20-31(29)35-23-30(32)26-13-15-27(16-14-26)33-21-24-9-5-3-6-10-24/h2-18,20,30H,1,19,21-23H2.
What are the key properties of 7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine?
7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 463.58 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 7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 22718068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).