(2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C28H34ClNO7 — CID 67047293

IUPAC(2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOc1ccc(OC(=O)CC/C(C)=C/Cc2c(NC(C)C)c3c(c(C)c2OC)COC3=O)c(Cl)c1OC
InChIInChI=1S/C28H34ClNO7/c1-15(2)30-25-18(26(34-6)17(4)19-14-36-28(32)23(19)25)10-8-16(3)9-13-22(31)37-20-11-12-21(33-5)27(35-7)24(20)29/h8,11-12,15,30H,9-10,13-14H2,1-7H3/b16-8+
InChIKeyJSTLVXFJKOUMGN-LZYBPNLTSA-N
MW532.03 g/mol
LogP6.04
Rot. Bonds11

About (2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

(2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 67047293) has the molecular formula C28H34ClNO7 and a molecular weight of 532.03 g/mol. Its IUPAC name is (2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Name(2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID67047293
Molecular FormulaC28H34ClNO7
Molecular Weight532.03 g/mol
Exact Mass531.20
IUPAC Name(2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOc1ccc(OC(=O)CC/C(C)=C/Cc2c(NC(C)C)c3c(c(C)c2OC)COC3=O)c(Cl)c1OC
InChIInChI=1S/C28H34ClNO7/c1-15(2)30-25-18(26(34-6)17(4)19-14-36-28(32)23(19)25)10-8-16(3)9-13-22(31)37-20-11-12-21(33-5)27(35-7)24(20)29/h8,11-12,15,30H,9-10,13-14H2,1-7H3/b16-8+
InChIKeyJSTLVXFJKOUMGN-LZYBPNLTSA-N
XLogP6.04
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.03
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046769
(2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046793
(2-chloro-3,4-dimethoxyphenyl) 6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 77250817
(2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046806
methyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67047289
propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046774
[2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54012899
phenyl (E)-6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046307
ethyl 6-[4-(carbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54425524
phenyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046515
propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046315
3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046748

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of (2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 67047293) is (2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for (2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for (2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1ccc(OC(=O)CC/C(C)=C/Cc2c(NC(C)C)c3c(c(C)c2OC)COC3=O)c(Cl)c1OC.
What is the InChIKey of (2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is JSTLVXFJKOUMGN-LZYBPNLTSA-N. The full InChI is InChI=1S/C28H34ClNO7/c1-15(2)30-25-18(26(34-6)17(4)19-14-36-28(32)23(19)25)10-8-16(3)9-13-22(31)37-20-11-12-21(33-5)27(35-7)24(20)29/h8,11-12,15,30H,9-10,13-14H2,1-7H3/b16-8+.
What are the key properties of (2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
(2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 532.03 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 67047293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).