(E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide

C27H26FNO7 — CID 90676913

IUPAC(E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc(NC(=O)/C=C/c2ccc(F)cc2)c1OC
InChIInChI=1S/C27H26FNO7/c1-32-21-13-17(25(31)18-14-22(33-2)27(36-5)23(15-18)34-3)12-20(26(21)35-4)29-24(30)11-8-16-6-9-19(28)10-7-16/h6-15H,1-5H3,(H,29,30)/b11-8+
InChIKeyQZXKBBSHFKPUMV-DHZHZOJOSA-N
MW495.50 g/mol
LogP4.75
Rot. Bonds10

About (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 90676913) has the molecular formula C27H26FNO7 and a molecular weight of 495.50 g/mol. Its IUPAC name is (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID90676913
Molecular FormulaC27H26FNO7
Molecular Weight495.50 g/mol
Exact Mass495.17
IUPAC Name(E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc(NC(=O)/C=C/c2ccc(F)cc2)c1OC
InChIInChI=1S/C27H26FNO7/c1-32-21-13-17(25(31)18-14-22(33-2)27(36-5)23(15-18)34-3)12-20(26(21)35-4)29-24(30)11-8-16-6-9-19(28)10-7-16/h6-15H,1-5H3,(H,29,30)/b11-8+
InChIKeyQZXKBBSHFKPUMV-DHZHZOJOSA-N
XLogP4.75
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 90676914
(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 94763117
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659
(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6108914
(E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135359940
(E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360009
N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76890361
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075
3,4-dimethoxy-N-(4-methoxyphenyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 5472388
(E)-N-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 90676787
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(2,3-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 60596805

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (CID 90676913) is (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is COc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc(NC(=O)/C=C/c2ccc(F)cc2)c1OC.
What is the InChIKey of (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is QZXKBBSHFKPUMV-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H26FNO7/c1-32-21-13-17(25(31)18-14-22(33-2)27(36-5)23(15-18)34-3)12-20(26(21)35-4)29-24(30)11-8-16-6-9-19(28)10-7-16/h6-15H,1-5H3,(H,29,30)/b11-8+.
What are the key properties of (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 495.50 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 90676913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).