prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C31H29ClN2O7S — CID 4708684

IUPACprop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(OCCCC)c(OCC)c2)nc1C
InChIInChI=1S/C31H29ClN2O7S/c1-5-8-14-39-22-11-9-18(15-23(22)38-7-3)25-24-26(35)20-16-19(32)10-12-21(20)41-27(24)29(36)34(25)31-33-17(4)28(42-31)30(37)40-13-6-2/h6,9-12,15-16,25H,2,5,7-8,13-14H2,1,3-4H3
InChIKeySVWKUYYWYQQPKZ-UHFFFAOYSA-N
MW609.10 g/mol
LogP6.88
Rot. Bonds11

About prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708684) has the molecular formula C31H29ClN2O7S and a molecular weight of 609.10 g/mol. Its IUPAC name is prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4708684
Molecular FormulaC31H29ClN2O7S
Molecular Weight609.10 g/mol
Exact Mass608.14
IUPAC Nameprop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(OCCCC)c(OCC)c2)nc1C
InChIInChI=1S/C31H29ClN2O7S/c1-5-8-14-39-22-11-9-18(15-23(22)38-7-3)25-24-26(35)20-16-19(32)10-12-21(20)41-27(24)29(36)34(25)31-33-17(4)28(42-31)30(37)40-13-6-2/h6,9-12,15-16,25H,2,5,7-8,13-14H2,1,3-4H3
InChIKeySVWKUYYWYQQPKZ-UHFFFAOYSA-N
XLogP6.88
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.10
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708684) is prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(OCCCC)c(OCC)c2)nc1C.
What is the InChIKey of prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SVWKUYYWYQQPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O7S/c1-5-8-14-39-22-11-9-18(15-23(22)38-7-3)25-24-26(35)20-16-19(32)10-12-21(20)41-27(24)29(36)34(25)31-33-17(4)28(42-31)30(37)40-13-6-2/h6,9-12,15-16,25H,2,5,7-8,13-14H2,1,3-4H3.
What are the key properties of prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 609.10 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[1-(4-butoxy-3-ethoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).