carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene

C21H23ClO5 — CID 88725709

IUPACcarbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene
SMILESCC=C(C=C(C)c1ccc(Cl)cc1)c1ccc(OC)c(OC)c1.O=C(O)O
InChIInChI=1S/C20H21ClO2.CH2O3/c1-5-15(12-14(2)16-6-9-18(21)10-7-16)17-8-11-19(22-3)20(13-17)23-4;2-1(3)4/h5-13H,1-4H3;(H2,2,3,4)
InChIKeyBMLQRIYWMRHPNI-UHFFFAOYSA-N
MW390.86 g/mol
LogP6.09
Rot. Bonds5

About carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene

carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene (PubChem CID 88725709) has the molecular formula C21H23ClO5 and a molecular weight of 390.86 g/mol. Its IUPAC name is carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Namecarbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene
PubChem CID88725709
Molecular FormulaC21H23ClO5
Molecular Weight390.86 g/mol
Exact Mass390.12
IUPAC Namecarbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene
SMILESCC=C(C=C(C)c1ccc(Cl)cc1)c1ccc(OC)c(OC)c1.O=C(O)O
InChIInChI=1S/C20H21ClO2.CH2O3/c1-5-15(12-14(2)16-6-9-18(21)10-7-16)17-8-11-19(22-3)20(13-17)23-4;2-1(3)4/h5-13H,1-4H3;(H2,2,3,4)
InChIKeyBMLQRIYWMRHPNI-UHFFFAOYSA-N
XLogP6.09
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.86
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
(3Z,5E)-6-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)hexa-3,5-dienoic acid
CID 88638678
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
(E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal
CID 5386812
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19421636
3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 70025208
3,4-dimethoxybenzoic acid;methanol
CID 144580050
(E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10641494
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818
methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
CID 110447315
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 71949569

Frequently Asked Questions

What is the IUPAC name of carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene?
The IUPAC name of carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene (CID 88725709) is carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene.
What is the SMILES notation for carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene?
The canonical SMILES for carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene is CC=C(C=C(C)c1ccc(Cl)cc1)c1ccc(OC)c(OC)c1.O=C(O)O.
What is the InChIKey of carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene?
The InChIKey is BMLQRIYWMRHPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO2.CH2O3/c1-5-15(12-14(2)16-6-9-18(21)10-7-16)17-8-11-19(22-3)20(13-17)23-4;2-1(3)4/h5-13H,1-4H3;(H2,2,3,4).
What are the key properties of carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene?
carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene has a molecular weight of 390.86 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene is sourced from PubChem (CID 88725709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).