N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C31H21Br2N3O4 — CID 126056662

IUPACN-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(Br)c1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C31H21Br2N3O4/c32-24-12-20(13-25(33)30(24)38-17-19-10-11-28-29(14-19)40-18-39-28)16-34-36-31(37)23-15-27(21-6-2-1-3-7-21)35-26-9-5-4-8-22(23)26/h1-16H,17-18H2,(H,36,37)/b34-16+
InChIKeySVPIMSSYNHVBTA-AABVJFSESA-N
MW659.33 g/mol
LogP7.50
Rot. Bonds7

About N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126056662) has the molecular formula C31H21Br2N3O4 and a molecular weight of 659.33 g/mol. Its IUPAC name is N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126056662
Molecular FormulaC31H21Br2N3O4
Molecular Weight659.33 g/mol
Exact Mass656.99
IUPAC NameN-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(Br)c1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C31H21Br2N3O4/c32-24-12-20(13-25(33)30(24)38-17-19-10-11-28-29(14-19)40-18-39-28)16-34-36-31(37)23-15-27(21-6-2-1-3-7-21)35-26-9-5-4-8-22(23)26/h1-16H,17-18H2,(H,36,37)/b34-16+
InChIKeySVPIMSSYNHVBTA-AABVJFSESA-N
XLogP7.50
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.33
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126053329
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046618
4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126044534
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040448
N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043013
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 6903341
N-[(Z)-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126041307
N-[(E)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049455
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126048224
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126047213
2-phenyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6879530

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126056662) is N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is O=C(N/N=C/c1cc(Br)c(OCc2ccc3c(c2)OCO3)c(Br)c1)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is SVPIMSSYNHVBTA-AABVJFSESA-N. The full InChI is InChI=1S/C31H21Br2N3O4/c32-24-12-20(13-25(33)30(24)38-17-19-10-11-28-29(14-19)40-18-39-28)16-34-36-31(37)23-15-27(21-6-2-1-3-7-21)35-26-9-5-4-8-22(23)26/h1-16H,17-18H2,(H,36,37)/b34-16+.
What are the key properties of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 659.33 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126056662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).