N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C40H37NO6 — CID 139339928

IUPACN,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCOc1ccc(C(=CN(C=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc3c(c2)OCCO3)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H37NO6/c1-42-33-14-5-28(6-15-33)37(29-7-16-34(43-2)17-8-29)26-41(32-13-22-39-40(25-32)47-24-23-46-39)27-38(30-9-18-35(44-3)19-10-30)31-11-20-36(45-4)21-12-31/h5-22,25-27H,23-24H2,1-4H3
InChIKeyCLOYORMFVZGIKO-UHFFFAOYSA-N
MW627.74 g/mol
LogP8.48
Rot. Bonds11

About N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 139339928) has the molecular formula C40H37NO6 and a molecular weight of 627.74 g/mol. Its IUPAC name is N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID139339928
Molecular FormulaC40H37NO6
Molecular Weight627.74 g/mol
Exact Mass627.26
IUPAC NameN,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCOc1ccc(C(=CN(C=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc3c(c2)OCCO3)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H37NO6/c1-42-33-14-5-28(6-15-33)37(29-7-16-34(43-2)17-8-29)26-41(32-13-22-39-40(25-32)47-24-23-46-39)27-38(30-9-18-35(44-3)19-10-30)31-11-20-36(45-4)21-12-31/h5-22,25-27H,23-24H2,1-4H3
InChIKeyCLOYORMFVZGIKO-UHFFFAOYSA-N
XLogP8.48
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.74
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine with MolForge

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Related Compounds

(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethoxyphenyl)ethenamine
CID 70327993
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950930
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 5340533
(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 60786281
2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone
CID 70909457
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16530725
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 31570446
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methoxy-3-pyridinyl)methanone
CID 115793344
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide
CID 102336284
5-[1-(4-methoxyphenyl)prop-2-enyl]-1,3-benzodioxole
CID 141140455
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263

Frequently Asked Questions

What is the IUPAC name of N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 139339928) is N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine is COc1ccc(C(=CN(C=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc3c(c2)OCCO3)c2ccc(OC)cc2)cc1.
What is the InChIKey of N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is CLOYORMFVZGIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO6/c1-42-33-14-5-28(6-15-33)37(29-7-16-34(43-2)17-8-29)26-41(32-13-22-39-40(25-32)47-24-23-46-39)27-38(30-9-18-35(44-3)19-10-30)31-11-20-36(45-4)21-12-31/h5-22,25-27H,23-24H2,1-4H3.
What are the key properties of N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 627.74 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 139339928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).