benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate

C27H27N3O5 — CID 155807408

IUPACbenzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)CCc1c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]c(C)c1C(=O)OCc1ccccc1
InChIInChI=1S/C27H27N3O5/c1-17-26(27(32)35-16-18-8-5-4-6-9-18)19(11-12-25(31)34-3)21(29-17)14-23-24(33-2)15-22(30-23)20-10-7-13-28-20/h4-10,13-15,28-29H,11-12,16H2,1-3H3/b23-14-
InChIKeyZODDUABDZOMAPC-UCQKPKSFSA-N
MW473.53 g/mol
LogP4.49
Rot. Bonds9

About benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate

benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 155807408) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID155807408
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Namebenzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)CCc1c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]c(C)c1C(=O)OCc1ccccc1
InChIInChI=1S/C27H27N3O5/c1-17-26(27(32)35-16-18-8-5-4-6-9-18)19(11-12-25(31)34-3)21(29-17)14-23-24(33-2)15-22(30-23)20-10-7-13-28-20/h4-10,13-15,28-29H,11-12,16H2,1-3H3/b23-14-
InChIKeyZODDUABDZOMAPC-UCQKPKSFSA-N
XLogP4.49
TPSA105.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 155807408) is benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate is COC(=O)CCc1c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]c(C)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZODDUABDZOMAPC-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-17-26(27(32)35-16-18-8-5-4-6-9-18)19(11-12-25(31)34-3)21(29-17)14-23-24(33-2)15-22(30-23)20-10-7-13-28-20/h4-10,13-15,28-29H,11-12,16H2,1-3H3/b23-14-.
What are the key properties of benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate?
benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 155807408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).