N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C53H38N4O6 — CID 71833282

IUPACN-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C2(c3ccc(NC(=O)C(=Cc4ccco4)NC(=O)c4ccccc4)cc3)c3ccccc3-c3ccccc32)cc1)C(=Cc1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C53H38N4O6/c58-49(35-13-3-1-4-14-35)56-47(33-41-17-11-31-62-41)51(60)54-39-27-23-37(24-28-39)53(45-21-9-7-19-43(45)44-20-8-10-22-46(44)53)38-25-29-40(30-26-38)55-52(61)48(34-42-18-12-32-63-42)57-50(59)36-15-5-2-6-16-36/h1-34H,(H,54,60)(H,55,61)(H,56,58)(H,57,59)
InChIKeyYGRBLISYBOOWNM-UHFFFAOYSA-N
MW826.91 g/mol
LogP10.05
Rot. Bonds12

About N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 71833282) has the molecular formula C53H38N4O6 and a molecular weight of 826.91 g/mol. Its IUPAC name is N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID71833282
Molecular FormulaC53H38N4O6
Molecular Weight826.91 g/mol
Exact Mass826.28
IUPAC NameN-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C2(c3ccc(NC(=O)C(=Cc4ccco4)NC(=O)c4ccccc4)cc3)c3ccccc3-c3ccccc32)cc1)C(=Cc1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C53H38N4O6/c58-49(35-13-3-1-4-14-35)56-47(33-41-17-11-31-62-41)51(60)54-39-27-23-37(24-28-39)53(45-21-9-7-19-43(45)44-20-8-10-22-46(44)53)38-25-29-40(30-26-38)55-52(61)48(34-42-18-12-32-63-42)57-50(59)36-15-5-2-6-16-36/h1-34H,(H,54,60)(H,55,61)(H,56,58)(H,57,59)
InChIKeyYGRBLISYBOOWNM-UHFFFAOYSA-N
XLogP10.05
TPSA142.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.91
LogP ≤ 510.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide with MolForge

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Related Compounds

N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 103599554
N-[(Z)-1-(furan-2-yl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 40520569
N-[(Z)-3-(4-butylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 100500958
N-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783498
4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19310907
N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22193383
N-[(E)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274338
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714607
N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187988

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 71833282) is N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C2(c3ccc(NC(=O)C(=Cc4ccco4)NC(=O)c4ccccc4)cc3)c3ccccc3-c3ccccc32)cc1)C(=Cc1ccco1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YGRBLISYBOOWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N4O6/c58-49(35-13-3-1-4-14-35)56-47(33-41-17-11-31-62-41)51(60)54-39-27-23-37(24-28-39)53(45-21-9-7-19-43(45)44-20-8-10-22-46(44)53)38-25-29-40(30-26-38)55-52(61)48(34-42-18-12-32-63-42)57-50(59)36-15-5-2-6-16-36/h1-34H,(H,54,60)(H,55,61)(H,56,58)(H,57,59).
What are the key properties of N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 826.91 g/mol, XLogP of 10.05, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[9-[4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]fluoren-9-yl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 71833282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).