(4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate

C25H27ClN2O4 — CID 123343271

IUPAC(4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate
SMILESC=CC=C(Cl)C(=C)C(C)OC(=O)NC(C(=O)c1ccc(-c2ccc(O)cc2)cc1)C(C)N
InChIInChI=1S/C25H27ClN2O4/c1-5-6-22(26)15(2)17(4)32-25(31)28-23(16(3)27)24(30)20-9-7-18(8-10-20)19-11-13-21(29)14-12-19/h5-14,16-17,23,29H,1-2,27H2,3-4H3,(H,28,31)
InChIKeyFGIKRFFUTAVCOA-UHFFFAOYSA-N
MW454.95 g/mol
LogP4.94
Rot. Bonds9

About (4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate

(4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate (PubChem CID 123343271) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is (4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate
PubChem CID123343271
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name(4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate
SMILESC=CC=C(Cl)C(=C)C(C)OC(=O)NC(C(=O)c1ccc(-c2ccc(O)cc2)cc1)C(C)N
InChIInChI=1S/C25H27ClN2O4/c1-5-6-22(26)15(2)17(4)32-25(31)28-23(16(3)27)24(30)20-9-7-18(8-10-20)19-11-13-21(29)14-12-19/h5-14,16-17,23,29H,1-2,27H2,3-4H3,(H,28,31)
InChIKeyFGIKRFFUTAVCOA-UHFFFAOYSA-N
XLogP4.94
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-1-(4-hydroxyphenyl)-2-(methylamino)penta-2,4-dien-1-one
CID 143822063
(2S)-2-amino-1-(4-hydroxyphenyl)-3-methylbutan-1-one
CID 67900502
[(2R)-1-amino-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133591
2-amino-1-(4-hydroxyphenyl)propan-1-one;hydrochloride
CID 22601032
methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
CID 59829940
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133584
4-(4-hydroxyphenyl)benzoyl chloride
CID 87880031
1-[4-(4-hydroxyphenyl)phenyl]propan-2-yl but-3-enoate
CID 67841946
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2647035
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 18091239
4-hydroxy-N'-[1-(4-phenylphenyl)ethenyl]benzohydrazide
CID 2285498
1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate
CID 123527073

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of (4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate (CID 123343271) is (4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate is C=CC=C(Cl)C(=C)C(C)OC(=O)NC(C(=O)c1ccc(-c2ccc(O)cc2)cc1)C(C)N.
What is the InChIKey of (4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate?
The InChIKey is FGIKRFFUTAVCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-5-6-22(26)15(2)17(4)32-25(31)28-23(16(3)27)24(30)20-9-7-18(8-10-20)19-11-13-21(29)14-12-19/h5-14,16-17,23,29H,1-2,27H2,3-4H3,(H,28,31).
What are the key properties of (4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate?
(4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate has a molecular weight of 454.95 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylidenehepta-4,6-dien-2-yl) N-[3-amino-1-[4-(4-hydroxyphenyl)phenyl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123343271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).